GENERAL INFO

Title: 000009152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8256
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: -768.317581725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 -0.0571 0.0001 0.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2592 -96.0516 -124.1640 -0.0297 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -768.317581964 Eh
Zero-point correction 0.249609 Eh
Thermal correction to Energy 0.262802 Eh
Thermal correction to Enthalpy 0.263747 Eh
Thermal correction to Gibbs Free Energy 0.210158 Eh
Sum of electronic and zero-point Energies -768.067973 Eh
Sum of electronic and thermal Energies -768.054780 Eh
Sum of electronic and thermal Enthalpies -768.053835 Eh
Sum of electronic and thermal Free Energies -768.107424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 0.0574 0.0001 0.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2429 -96.0524 -124.1640 -0.0317 0.0006 -0.0006

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