GENERAL INFO

Title: 000256016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.509050127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8016 -0.2753 0.9689 5.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3658 -90.1271 -103.6246 -11.6664 -3.6034 5.1302

JOB |

Energies

Energy Value Units
SCF Done: -762.509014870 Eh
Zero-point correction 0.232994 Eh
Thermal correction to Energy 0.247222 Eh
Thermal correction to Enthalpy 0.248166 Eh
Thermal correction to Gibbs Free Energy 0.190962 Eh
Sum of electronic and zero-point Energies -762.276021 Eh
Sum of electronic and thermal Energies -762.261793 Eh
Sum of electronic and thermal Enthalpies -762.260849 Eh
Sum of electronic and thermal Free Energies -762.318053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8698 -0.3773 0.2716 5.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4854 -90.3914 -105.2515 12.6104 -3.1530 -2.0802

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