GENERAL INFO

Title: 000223059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132142
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: -951.763705501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8031 0.0062 4.7127 5.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2288 -117.7363 -136.5520 -0.0093 -12.9967 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -951.763713386 Eh
Zero-point correction 0.253322 Eh
Thermal correction to Energy 0.268189 Eh
Thermal correction to Enthalpy 0.269134 Eh
Thermal correction to Gibbs Free Energy 0.211162 Eh
Sum of electronic and zero-point Energies -951.510392 Eh
Sum of electronic and thermal Energies -951.495524 Eh
Sum of electronic and thermal Enthalpies -951.494580 Eh
Sum of electronic and thermal Free Energies -951.552551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7062 0.0125 -4.7690 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0648 -117.7366 -135.6665 0.0256 -13.5071 0.0211

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