GENERAL INFO

Title: 000296733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2
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: -918.117271268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 -2.6859 -0.9405 3.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5565 -129.6471 -133.7966 -9.5077 -4.7307 9.9767

JOB |

Energies

Energy Value Units
SCF Done: -918.117304664 Eh
Zero-point correction 0.308504 Eh
Thermal correction to Energy 0.326418 Eh
Thermal correction to Enthalpy 0.327362 Eh
Thermal correction to Gibbs Free Energy 0.259785 Eh
Sum of electronic and zero-point Energies -917.808801 Eh
Sum of electronic and thermal Energies -917.790887 Eh
Sum of electronic and thermal Enthalpies -917.789943 Eh
Sum of electronic and thermal Free Energies -917.857519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6742 -2.8009 0.5591 3.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4116 -122.1135 -141.5276 -10.5507 0.8277 3.1553

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