GENERAL INFO

Title: 000289992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O
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: -1031.27866591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1758 1.9592 1.4053 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2140 -120.4832 -146.1441 -9.5406 2.4973 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -1031.27867131 Eh
Zero-point correction 0.316827 Eh
Thermal correction to Energy 0.336525 Eh
Thermal correction to Enthalpy 0.337469 Eh
Thermal correction to Gibbs Free Energy 0.266355 Eh
Sum of electronic and zero-point Energies -1030.961844 Eh
Sum of electronic and thermal Energies -1030.942146 Eh
Sum of electronic and thermal Enthalpies -1030.941202 Eh
Sum of electronic and thermal Free Energies -1031.012317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0803 1.0215 1.3503 2.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0765 -135.7903 -146.8725 -10.0766 2.5433 0.4395

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