GENERAL INFO

Title: 000013230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10
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: -462.629172426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 0.0008 -0.0036 0.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1895 -60.0208 -77.7684 0.0307 0.1532 -0.7351

JOB |

Energies

Energy Value Units
SCF Done: -462.629175416 Eh
Zero-point correction 0.177471 Eh
Thermal correction to Energy 0.186807 Eh
Thermal correction to Enthalpy 0.187751 Eh
Thermal correction to Gibbs Free Energy 0.142855 Eh
Sum of electronic and zero-point Energies -462.451704 Eh
Sum of electronic and thermal Energies -462.442368 Eh
Sum of electronic and thermal Enthalpies -462.441424 Eh
Sum of electronic and thermal Free Energies -462.486320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 -0.0009 0.0007 0.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1631 -59.9905 -77.8003 -0.0245 0.0039 0.0035

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