GENERAL INFO

Title: 000009128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8280
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: -768.343270418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 0.0000 0.0000 0.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2073 -96.5458 -123.9768 0.0000 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -768.343270419 Eh
Zero-point correction 0.250482 Eh
Thermal correction to Energy 0.263497 Eh
Thermal correction to Enthalpy 0.264442 Eh
Thermal correction to Gibbs Free Energy 0.211355 Eh
Sum of electronic and zero-point Energies -768.092789 Eh
Sum of electronic and thermal Energies -768.079773 Eh
Sum of electronic and thermal Enthalpies -768.078829 Eh
Sum of electronic and thermal Free Energies -768.131916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 0.0000 0.0000 0.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2089 -96.5458 -123.9768 0.0000 0.0000 0.0003

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