GENERAL INFO

Title: 000291889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.687632436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3995 2.5385 -0.1512 3.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4713 -104.6324 -113.6343 13.0633 -1.7101 2.3148

JOB |

Energies

Energy Value Units
SCF Done: -837.687640362 Eh
Zero-point correction 0.236019 Eh
Thermal correction to Energy 0.251616 Eh
Thermal correction to Enthalpy 0.252560 Eh
Thermal correction to Gibbs Free Energy 0.191547 Eh
Sum of electronic and zero-point Energies -837.451622 Eh
Sum of electronic and thermal Energies -837.436025 Eh
Sum of electronic and thermal Enthalpies -837.435080 Eh
Sum of electronic and thermal Free Energies -837.496093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4629 2.4726 -0.2129 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5829 -104.9404 -113.8039 12.7085 -1.8534 2.1718

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