GENERAL INFO

Title: TME
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C6H8
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: -233.116855579 Eh

Spin

S^2

S**2 before annihilation = 1.0963

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2462 -34.0462 -40.8398 -0.2212 -0.2806 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -233.116855579 Eh
Zero-point correction 0.113905 Eh
Thermal correction to Energy 0.120731 Eh
Thermal correction to Enthalpy 0.121675 Eh
Thermal correction to Gibbs Free Energy 0.083734 Eh
Sum of electronic and zero-point Energies -233.002950 Eh
Sum of electronic and thermal Energies -232.996125 Eh
Sum of electronic and thermal Enthalpies -232.995181 Eh
Sum of electronic and thermal Free Energies -233.033122 Eh

Spin

S^2

S**2 before annihilation = 1.0963

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2462 -34.0462 -40.8398 -0.2212 -0.2806 0.0581

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