GENERAL INFO

Title: 000143051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -307.844406541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0008 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4469 -43.0209 -51.4091 2.8469 -0.0016 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -307.844405887 Eh
Zero-point correction 0.101591 Eh
Thermal correction to Energy 0.110268 Eh
Thermal correction to Enthalpy 0.111212 Eh
Thermal correction to Gibbs Free Energy 0.068522 Eh
Sum of electronic and zero-point Energies -307.742815 Eh
Sum of electronic and thermal Energies -307.734138 Eh
Sum of electronic and thermal Enthalpies -307.733193 Eh
Sum of electronic and thermal Free Energies -307.775884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0008 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3857 -43.0824 -51.4091 2.7854 0.0017 0.0006

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