GENERAL INFO

Title: 000023054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -768.287018445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1696 -0.0272 0.0001 1.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3052 -96.3964 -124.3348 0.0057 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -768.287016857 Eh
Zero-point correction 0.249129 Eh
Thermal correction to Energy 0.262256 Eh
Thermal correction to Enthalpy 0.263200 Eh
Thermal correction to Gibbs Free Energy 0.209922 Eh
Sum of electronic and zero-point Energies -768.037887 Eh
Sum of electronic and thermal Energies -768.024761 Eh
Sum of electronic and thermal Enthalpies -768.023817 Eh
Sum of electronic and thermal Free Energies -768.077095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 0.0144 0.0001 1.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3042 -96.3968 -124.3347 -0.0492 -0.0001 0.0004

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