GENERAL INFO

Title: 000009158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8250
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: -768.321586854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3204 0.0000 -0.0002 0.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9143 -96.1708 -124.1700 0.0001 -0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -768.321586848 Eh
Zero-point correction 0.249569 Eh
Thermal correction to Energy 0.262714 Eh
Thermal correction to Enthalpy 0.263658 Eh
Thermal correction to Gibbs Free Energy 0.210177 Eh
Sum of electronic and zero-point Energies -768.072018 Eh
Sum of electronic and thermal Energies -768.058873 Eh
Sum of electronic and thermal Enthalpies -768.057929 Eh
Sum of electronic and thermal Free Energies -768.111410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3203 0.0000 0.0002 0.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9022 -96.1708 -124.1700 -0.0001 0.0006 0.0003

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