GENERAL INFO

Title: 000145438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -309.038925441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 0.9350 -0.0044 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4363 -44.3960 -48.2948 0.5208 -0.0153 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -309.038925391 Eh
Zero-point correction 0.125278 Eh
Thermal correction to Energy 0.134533 Eh
Thermal correction to Enthalpy 0.135477 Eh
Thermal correction to Gibbs Free Energy 0.089603 Eh
Sum of electronic and zero-point Energies -308.913648 Eh
Sum of electronic and thermal Energies -308.904393 Eh
Sum of electronic and thermal Enthalpies -308.903449 Eh
Sum of electronic and thermal Free Energies -308.949323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 -0.9485 -0.0045 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5439 -44.4773 -48.2948 0.5624 0.0173 -0.0056

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