GENERAL INFO

Title: 000286479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178374
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: -877.888973449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0000 -2.8900 0.4482 6.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1766 -113.9987 -115.2837 -3.8724 -0.9899 2.3273

JOB |

Energies

Energy Value Units
SCF Done: -877.888971485 Eh
Zero-point correction 0.272149 Eh
Thermal correction to Energy 0.289120 Eh
Thermal correction to Enthalpy 0.290064 Eh
Thermal correction to Gibbs Free Energy 0.225873 Eh
Sum of electronic and zero-point Energies -877.616822 Eh
Sum of electronic and thermal Energies -877.599852 Eh
Sum of electronic and thermal Enthalpies -877.598908 Eh
Sum of electronic and thermal Free Energies -877.663098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9796 2.3748 1.7764 6.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5402 -112.7046 -116.9816 -4.7527 -0.3964 0.1528

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