GENERAL INFO

Title: 000144032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77504
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: -231.793086256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 -0.0006 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3335 -36.3543 -36.3541 -0.0010 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.793086449 Eh
Zero-point correction 0.092409 Eh
Thermal correction to Energy 0.100243 Eh
Thermal correction to Enthalpy 0.101187 Eh
Thermal correction to Gibbs Free Energy 0.058947 Eh
Sum of electronic and zero-point Energies -231.700677 Eh
Sum of electronic and thermal Energies -231.692844 Eh
Sum of electronic and thermal Enthalpies -231.691899 Eh
Sum of electronic and thermal Free Energies -231.734139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -0.0020 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3462 -36.3541 -36.3417 0.0115 0.4903 0.0003

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