GENERAL INFO

Title: 000296502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.142309769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0960 0.0077 2.6805 8.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5346 -129.1506 -116.9189 10.3408 -24.1123 -8.9964

JOB |

Energies

Energy Value Units
SCF Done: -954.142376282 Eh
Zero-point correction 0.295088 Eh
Thermal correction to Energy 0.314563 Eh
Thermal correction to Enthalpy 0.315507 Eh
Thermal correction to Gibbs Free Energy 0.245301 Eh
Sum of electronic and zero-point Energies -953.847288 Eh
Sum of electronic and thermal Energies -953.827813 Eh
Sum of electronic and thermal Enthalpies -953.826869 Eh
Sum of electronic and thermal Free Energies -953.897075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7832 -3.3225 1.0566 8.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6541 -117.8764 -134.3786 25.3890 -2.9635 1.7965

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