GENERAL INFO

Title: 000265192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.857571132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2983 2.1714 -1.6884 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8604 -114.0344 -137.2399 9.9406 3.6007 -8.6790

JOB |

Energies

Energy Value Units
SCF Done: -877.857582726 Eh
Zero-point correction 0.269729 Eh
Thermal correction to Energy 0.287323 Eh
Thermal correction to Enthalpy 0.288267 Eh
Thermal correction to Gibbs Free Energy 0.223586 Eh
Sum of electronic and zero-point Energies -877.587854 Eh
Sum of electronic and thermal Energies -877.570260 Eh
Sum of electronic and thermal Enthalpies -877.569316 Eh
Sum of electronic and thermal Free Energies -877.633996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 -2.1648 -1.7225 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7552 -114.9126 -136.0717 10.1932 -6.2226 8.3869

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