GENERAL INFO

Title: 000292110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181368
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: -876.740577272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 0.6800 -2.3618 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1135 -123.6104 -124.7529 8.9225 -8.7013 8.1182

JOB |

Energies

Energy Value Units
SCF Done: -876.740591011 Eh
Zero-point correction 0.252299 Eh
Thermal correction to Energy 0.267745 Eh
Thermal correction to Enthalpy 0.268689 Eh
Thermal correction to Gibbs Free Energy 0.209510 Eh
Sum of electronic and zero-point Energies -876.488292 Eh
Sum of electronic and thermal Energies -876.472846 Eh
Sum of electronic and thermal Enthalpies -876.471902 Eh
Sum of electronic and thermal Free Energies -876.531081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8270 -0.7592 2.2639 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2501 -122.4786 -125.8874 -9.9669 7.7490 7.9357

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