GENERAL INFO

Title: 000138254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6
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: -231.779194092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5943 0.0908 0.0005 1.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4512 -36.4985 -36.7057 -1.9989 0.0021 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -231.779196035 Eh
Zero-point correction 0.092938 Eh
Thermal correction to Energy 0.099968 Eh
Thermal correction to Enthalpy 0.100913 Eh
Thermal correction to Gibbs Free Energy 0.062487 Eh
Sum of electronic and zero-point Energies -231.686258 Eh
Sum of electronic and thermal Energies -231.679228 Eh
Sum of electronic and thermal Enthalpies -231.678283 Eh
Sum of electronic and thermal Free Energies -231.716709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5931 -0.1109 0.0006 1.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2096 -36.4398 -36.7057 -2.1713 -0.0008 0.0000

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