GENERAL INFO

Title: 000148774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12
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: -539.947958246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 -0.1404 -0.0808 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6185 -72.6347 -87.9095 0.2818 0.0876 0.7163

JOB |

Energies

Energy Value Units
SCF Done: -539.947958637 Eh
Zero-point correction 0.213274 Eh
Thermal correction to Energy 0.223561 Eh
Thermal correction to Enthalpy 0.224505 Eh
Thermal correction to Gibbs Free Energy 0.177598 Eh
Sum of electronic and zero-point Energies -539.734685 Eh
Sum of electronic and thermal Energies -539.724398 Eh
Sum of electronic and thermal Enthalpies -539.723454 Eh
Sum of electronic and thermal Free Energies -539.770361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 0.1410 0.0794 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7362 -72.6241 -87.9211 -0.2714 -0.0739 0.5851

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