GENERAL INFO

Title: C14
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/344
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C14H12
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 1

JOB |

Energies

Energy Value Units
SCF Done: -540.133227836 Eh

Spin

S^2

S**2 before annihilation = 1.3200

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0584 -72.8813 -90.1725 0.2554 0.4474 -0.9666

JOB |

Energies

Energy Value Units
SCF Done: -540.133227836 Eh
Zero-point correction 0.207603 Eh
Thermal correction to Energy 0.219491 Eh
Thermal correction to Enthalpy 0.220435 Eh
Thermal correction to Gibbs Free Energy 0.170077 Eh
Sum of electronic and zero-point Energies -539.925625 Eh
Sum of electronic and thermal Energies -539.913737 Eh
Sum of electronic and thermal Enthalpies -539.912793 Eh
Sum of electronic and thermal Free Energies -539.963150 Eh

Spin

S^2

S**2 before annihilation = 1.3200

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0584 -72.8813 -90.1725 0.2554 0.4474 -0.9666

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