GENERAL INFO

Title: 000028597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.518599105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8477 0.5413 -0.0647 1.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6469 -100.1892 -123.2029 -2.1636 0.0520 -0.3312

JOB |

Energies

Energy Value Units
SCF Done: -769.518649972 Eh
Zero-point correction 0.272440 Eh
Thermal correction to Energy 0.286097 Eh
Thermal correction to Enthalpy 0.287041 Eh
Thermal correction to Gibbs Free Energy 0.232717 Eh
Sum of electronic and zero-point Energies -769.246210 Eh
Sum of electronic and thermal Energies -769.232553 Eh
Sum of electronic and thermal Enthalpies -769.231609 Eh
Sum of electronic and thermal Free Energies -769.285933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8578 -0.5258 0.0626 1.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6807 -100.2909 -123.2070 2.0580 -0.0748 -0.1880

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