GENERAL INFO

Title: 000136501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69559
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: -233.045258215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1695 -0.2885 -0.0865 0.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9482 -35.3348 -37.0019 0.3759 -1.8459 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -233.045252730 Eh
Zero-point correction 0.119914 Eh
Thermal correction to Energy 0.124841 Eh
Thermal correction to Enthalpy 0.125785 Eh
Thermal correction to Gibbs Free Energy 0.092062 Eh
Sum of electronic and zero-point Energies -232.925339 Eh
Sum of electronic and thermal Energies -232.920412 Eh
Sum of electronic and thermal Enthalpies -232.919467 Eh
Sum of electronic and thermal Free Energies -232.953191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -0.2978 -0.0782 0.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7316 -35.3930 -37.1844 0.3536 -1.7270 0.0926

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