GENERAL INFO

Title: 000292102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O
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: -876.706016043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1199 -3.0660 -0.5460 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6363 -115.5586 -113.5264 6.9395 0.3756 -5.5359

JOB |

Energies

Energy Value Units
SCF Done: -876.705960829 Eh
Zero-point correction 0.251495 Eh
Thermal correction to Energy 0.266790 Eh
Thermal correction to Enthalpy 0.267734 Eh
Thermal correction to Gibbs Free Energy 0.208221 Eh
Sum of electronic and zero-point Energies -876.454466 Eh
Sum of electronic and thermal Energies -876.439171 Eh
Sum of electronic and thermal Enthalpies -876.438227 Eh
Sum of electronic and thermal Free Energies -876.497739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2916 2.1437 2.0001 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0618 -109.3973 -118.9272 -5.1265 -3.9167 -2.5345

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