GENERAL INFO

Title: 000013025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10
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: -386.521167307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 0.2887 -0.0002 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4387 -51.6158 -63.5337 -0.2506 0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -386.521182059 Eh
Zero-point correction 0.165422 Eh
Thermal correction to Energy 0.173628 Eh
Thermal correction to Enthalpy 0.174572 Eh
Thermal correction to Gibbs Free Energy 0.132791 Eh
Sum of electronic and zero-point Energies -386.355760 Eh
Sum of electronic and thermal Energies -386.347554 Eh
Sum of electronic and thermal Enthalpies -386.346610 Eh
Sum of electronic and thermal Free Energies -386.388391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 0.3117 -0.0002 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4824 -51.6282 -63.5337 -0.3322 0.0007 -0.0005

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