GENERAL INFO

Title: 000146307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78757
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: -768.291833224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 0.8439 0.0000 0.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7052 -98.1088 -124.3025 -1.9647 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -768.291832224 Eh
Zero-point correction 0.248755 Eh
Thermal correction to Energy 0.261995 Eh
Thermal correction to Enthalpy 0.262940 Eh
Thermal correction to Gibbs Free Energy 0.209282 Eh
Sum of electronic and zero-point Energies -768.043077 Eh
Sum of electronic and thermal Energies -768.029837 Eh
Sum of electronic and thermal Enthalpies -768.028893 Eh
Sum of electronic and thermal Free Energies -768.082550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 -0.8436 0.0000 0.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7226 -98.0999 -124.3025 -1.9877 0.0000 0.0002

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