GENERAL INFO

Title: TMM-Triplet
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/340
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C4H6
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: -155.786627031 Eh

Spin

S^2

S**2 before annihilation = 2.0444

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
-23.2974 -23.2961 -28.9302 -0.0006 -0.0928 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -155.786627031 Eh
Zero-point correction 0.080715 Eh
Thermal correction to Energy 0.085580 Eh
Thermal correction to Enthalpy 0.086524 Eh
Thermal correction to Gibbs Free Energy 0.053298 Eh
Sum of electronic and zero-point Energies -155.705912 Eh
Sum of electronic and thermal Energies -155.701047 Eh
Sum of electronic and thermal Enthalpies -155.700103 Eh
Sum of electronic and thermal Free Energies -155.733329 Eh

Spin

S^2

S**2 before annihilation = 2.0444

IR spectrum

Selected frequency:

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
-23.2974 -23.2961 -28.9302 -0.0006 -0.0928 -0.0346

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