GENERAL INFO

Title: 000136723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69363
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: -233.068671352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8862 -0.3661 0.0000 0.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8337 -33.5097 -39.4013 -0.2185 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.068674456 Eh
Zero-point correction 0.119227 Eh
Thermal correction to Energy 0.124852 Eh
Thermal correction to Enthalpy 0.125796 Eh
Thermal correction to Gibbs Free Energy 0.090066 Eh
Sum of electronic and zero-point Energies -232.949447 Eh
Sum of electronic and thermal Energies -232.943823 Eh
Sum of electronic and thermal Enthalpies -232.942879 Eh
Sum of electronic and thermal Free Energies -232.978608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 -0.3412 0.0000 0.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8351 -33.5529 -39.4014 0.2128 -0.0002 0.0000

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