GENERAL INFO

Title: 000272383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.709813641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8978 0.0364 0.1088 6.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4391 -101.0825 -117.7677 2.9161 0.1506 -0.5857

JOB |

Energies

Energy Value Units
SCF Done: -912.709816302 Eh
Zero-point correction 0.238278 Eh
Thermal correction to Energy 0.255016 Eh
Thermal correction to Enthalpy 0.255961 Eh
Thermal correction to Gibbs Free Energy 0.193166 Eh
Sum of electronic and zero-point Energies -912.471538 Eh
Sum of electronic and thermal Energies -912.454800 Eh
Sum of electronic and thermal Enthalpies -912.453856 Eh
Sum of electronic and thermal Free Energies -912.516650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8986 -0.0283 0.0038 6.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3572 -101.0570 -117.7885 2.7457 -0.0414 0.0119

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