GENERAL INFO

Title: 000025512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -233.064620355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 0.0000 0.1350 0.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8326 -34.3173 -38.9481 0.0000 1.8834 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -233.064617945 Eh
Zero-point correction 0.118776 Eh
Thermal correction to Energy 0.124394 Eh
Thermal correction to Enthalpy 0.125338 Eh
Thermal correction to Gibbs Free Energy 0.090076 Eh
Sum of electronic and zero-point Energies -232.945842 Eh
Sum of electronic and thermal Energies -232.940224 Eh
Sum of electronic and thermal Enthalpies -232.939280 Eh
Sum of electronic and thermal Free Energies -232.974542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6308 0.0000 0.1393 0.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9653 -34.3174 -38.9161 0.0000 -1.9202 0.0000

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