GENERAL INFO

Title: Triangulene_
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C22H12
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -844.901280255 Eh

Spin

S^2

S**2 before annihilation = 2.1544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9114 -107.9387 -133.2507 0.0217 0.5356 -0.9817

JOB |

Energies

Energy Value Units
SCF Done: -844.901280255 Eh
Zero-point correction 0.264861 Eh
Thermal correction to Energy 0.278511 Eh
Thermal correction to Enthalpy 0.279455 Eh
Thermal correction to Gibbs Free Energy 0.224462 Eh
Sum of electronic and zero-point Energies -844.636419 Eh
Sum of electronic and thermal Energies -844.622770 Eh
Sum of electronic and thermal Enthalpies -844.621826 Eh
Sum of electronic and thermal Free Energies -844.676818 Eh

Spin

S^2

S**2 before annihilation = 2.1544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9113 -107.9387 -133.2507 0.0217 0.5356 -0.9817

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