GENERAL INFO

Title: 000114910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90033
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: -768.305827730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6687 -0.5540 0.0000 0.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8709 -98.2120 -124.2172 -0.4336 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -768.305827739 Eh
Zero-point correction 0.249330 Eh
Thermal correction to Energy 0.262547 Eh
Thermal correction to Enthalpy 0.263491 Eh
Thermal correction to Gibbs Free Energy 0.209957 Eh
Sum of electronic and zero-point Energies -768.056497 Eh
Sum of electronic and thermal Energies -768.043280 Eh
Sum of electronic and thermal Enthalpies -768.042336 Eh
Sum of electronic and thermal Free Energies -768.095870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6687 -0.5540 0.0000 0.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8690 -98.2276 -124.2172 -0.4421 -0.0005 0.0009

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