GENERAL INFO

Title: 000144297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77322
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: -309.091120526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0712 -0.0001 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1512 -46.7198 -49.9455 0.0001 2.0456 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -309.091124298 Eh
Zero-point correction 0.130128 Eh
Thermal correction to Energy 0.137026 Eh
Thermal correction to Enthalpy 0.137970 Eh
Thermal correction to Gibbs Free Energy 0.099577 Eh
Sum of electronic and zero-point Energies -308.960997 Eh
Sum of electronic and thermal Energies -308.954098 Eh
Sum of electronic and thermal Enthalpies -308.953154 Eh
Sum of electronic and thermal Free Energies -308.991547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0712 0.0000 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0779 -47.3804 -50.0189 0.0000 1.8800 0.0000

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