GENERAL INFO

Title: 000267439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O2
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: -951.803516219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3008 -1.5260 0.8563 7.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3773 -106.3159 -133.2904 -6.8579 -1.2538 -0.8130

JOB |

Energies

Energy Value Units
SCF Done: -951.803494784 Eh
Zero-point correction 0.252922 Eh
Thermal correction to Energy 0.270795 Eh
Thermal correction to Enthalpy 0.271739 Eh
Thermal correction to Gibbs Free Energy 0.204837 Eh
Sum of electronic and zero-point Energies -951.550573 Eh
Sum of electronic and thermal Energies -951.532700 Eh
Sum of electronic and thermal Enthalpies -951.531756 Eh
Sum of electronic and thermal Free Energies -951.598658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2865 1.8093 0.0020 7.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0466 -105.8136 -132.9906 5.8886 -0.0255 0.0191

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