GENERAL INFO

Title: 000293048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190878
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: -912.716442589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6040 2.2248 -0.2976 6.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0825 -110.8092 -113.4651 5.0599 0.3010 3.9901

JOB |

Energies

Energy Value Units
SCF Done: -912.716430667 Eh
Zero-point correction 0.239539 Eh
Thermal correction to Energy 0.255884 Eh
Thermal correction to Enthalpy 0.256828 Eh
Thermal correction to Gibbs Free Energy 0.191917 Eh
Sum of electronic and zero-point Energies -912.476892 Eh
Sum of electronic and thermal Energies -912.460547 Eh
Sum of electronic and thermal Enthalpies -912.459603 Eh
Sum of electronic and thermal Free Energies -912.524514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6459 2.1094 0.1828 6.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6838 -111.1073 -113.0183 -4.4457 0.4046 -4.1523

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