GENERAL INFO

Title: 000259933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2
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: -880.067009696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 -3.1665 0.1982 4.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1531 -110.0970 -133.9200 5.3240 -0.9472 -8.9111

JOB |

Energies

Energy Value Units
SCF Done: -880.067037408 Eh
Zero-point correction 0.302050 Eh
Thermal correction to Energy 0.320055 Eh
Thermal correction to Enthalpy 0.320999 Eh
Thermal correction to Gibbs Free Energy 0.256384 Eh
Sum of electronic and zero-point Energies -879.764988 Eh
Sum of electronic and thermal Energies -879.746982 Eh
Sum of electronic and thermal Enthalpies -879.746038 Eh
Sum of electronic and thermal Free Energies -879.810653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1469 -2.9275 0.2769 4.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4625 -107.0239 -135.9943 -8.1575 0.0675 5.1137

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