GENERAL INFO

Title: 000284723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179691
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: -912.826386528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7821 -0.2642 0.0000 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6275 -120.7486 -117.4465 11.1996 -0.0017 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -912.826390312 Eh
Zero-point correction 0.239822 Eh
Thermal correction to Energy 0.256341 Eh
Thermal correction to Enthalpy 0.257285 Eh
Thermal correction to Gibbs Free Energy 0.194353 Eh
Sum of electronic and zero-point Energies -912.586568 Eh
Sum of electronic and thermal Energies -912.570049 Eh
Sum of electronic and thermal Enthalpies -912.569105 Eh
Sum of electronic and thermal Free Energies -912.632037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7844 0.2272 0.0000 3.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1530 -120.9672 -117.4466 10.9601 -0.0014 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License