GENERAL INFO

Title: 000110964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88733
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: -462.580133137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5184 0.0000 -0.0001 0.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5703 -60.4099 -71.2650 0.0000 -0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -462.580133137 Eh
Zero-point correction 0.177998 Eh
Thermal correction to Energy 0.186161 Eh
Thermal correction to Enthalpy 0.187106 Eh
Thermal correction to Gibbs Free Energy 0.145315 Eh
Sum of electronic and zero-point Energies -462.402135 Eh
Sum of electronic and thermal Energies -462.393972 Eh
Sum of electronic and thermal Enthalpies -462.393028 Eh
Sum of electronic and thermal Free Energies -462.434818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 0.0000 0.0001 0.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5794 -60.4099 -71.2650 0.0000 0.0000 -0.0009

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