GENERAL INFO

Title: 000262450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168425
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: -877.820582751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 -1.1429 -3.6821 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5360 -120.7189 -133.7339 13.7544 1.5278 -6.9248

JOB |

Energies

Energy Value Units
SCF Done: -877.820556983 Eh
Zero-point correction 0.268124 Eh
Thermal correction to Energy 0.286107 Eh
Thermal correction to Enthalpy 0.287051 Eh
Thermal correction to Gibbs Free Energy 0.222414 Eh
Sum of electronic and zero-point Energies -877.552433 Eh
Sum of electronic and thermal Energies -877.534450 Eh
Sum of electronic and thermal Enthalpies -877.533506 Eh
Sum of electronic and thermal Free Energies -877.598143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6130 -0.6830 3.8410 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5627 -119.9622 -135.9726 -13.0779 3.3010 5.0577

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