GENERAL INFO

Title: 000123243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4
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: -230.548705613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0605 -33.4497 -38.0182 -2.2254 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -230.548706079 Eh
Zero-point correction 0.068783 Eh
Thermal correction to Energy 0.075305 Eh
Thermal correction to Enthalpy 0.076249 Eh
Thermal correction to Gibbs Free Energy 0.039321 Eh
Sum of electronic and zero-point Energies -230.479923 Eh
Sum of electronic and thermal Energies -230.473402 Eh
Sum of electronic and thermal Enthalpies -230.472457 Eh
Sum of electronic and thermal Free Energies -230.509385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9961 -33.5140 -38.0181 -2.0844 0.0000 0.0000

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