GENERAL INFO

Title: 000296159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.08774301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3345 -1.9946 -2.6042 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1923 -127.9958 -139.7708 -5.0640 -23.8522 7.2822

JOB |

Energies

Energy Value Units
SCF Done: -1027.08774212 Eh
Zero-point correction 0.267159 Eh
Thermal correction to Energy 0.286816 Eh
Thermal correction to Enthalpy 0.287760 Eh
Thermal correction to Gibbs Free Energy 0.217019 Eh
Sum of electronic and zero-point Energies -1026.820584 Eh
Sum of electronic and thermal Energies -1026.800927 Eh
Sum of electronic and thermal Enthalpies -1026.799982 Eh
Sum of electronic and thermal Free Energies -1026.870723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5750 -2.4535 1.7549 4.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3215 -139.7958 -129.6701 -25.3403 -1.2379 -1.6725

Report data Creative Commons License
This HTML file Creative Commons License