GENERAL INFO

Title: 000281776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.574571440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9841 0.1097 -0.1332 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6839 -110.5837 -118.5399 -5.8685 4.8870 0.8937

JOB |

Energies

Energy Value Units
SCF Done: -800.574595461 Eh
Zero-point correction 0.236550 Eh
Thermal correction to Energy 0.252708 Eh
Thermal correction to Enthalpy 0.253653 Eh
Thermal correction to Gibbs Free Energy 0.191340 Eh
Sum of electronic and zero-point Energies -800.338046 Eh
Sum of electronic and thermal Energies -800.321887 Eh
Sum of electronic and thermal Enthalpies -800.320943 Eh
Sum of electronic and thermal Free Energies -800.383256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9866 -0.1204 -0.0187 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9068 -113.9566 -115.3979 -7.1942 -0.6052 -4.0856

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