GENERAL INFO

Title: 000123130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -383.992886241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6356 -0.0009 0.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9802 -49.4198 -62.3163 -0.0006 0.0026 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -383.992886241 Eh
Zero-point correction 0.116120 Eh
Thermal correction to Energy 0.124845 Eh
Thermal correction to Enthalpy 0.125789 Eh
Thermal correction to Gibbs Free Energy 0.082577 Eh
Sum of electronic and zero-point Energies -383.876766 Eh
Sum of electronic and thermal Energies -383.868042 Eh
Sum of electronic and thermal Enthalpies -383.867097 Eh
Sum of electronic and thermal Free Energies -383.910309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6356 0.0009 0.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9802 -49.4503 -62.3163 0.0006 0.0026 -0.0002

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