GENERAL INFO

Title: 000064081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 4
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: -1064.08846717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 -1.3996 2.6896 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7549 -121.4039 -143.0443 0.1888 -2.5745 -10.3226

JOB |

Energies

Energy Value Units
SCF Done: -1064.08846905 Eh
Zero-point correction 0.253306 Eh
Thermal correction to Energy 0.272681 Eh
Thermal correction to Enthalpy 0.273626 Eh
Thermal correction to Gibbs Free Energy 0.203491 Eh
Sum of electronic and zero-point Energies -1063.835163 Eh
Sum of electronic and thermal Energies -1063.815788 Eh
Sum of electronic and thermal Enthalpies -1063.814843 Eh
Sum of electronic and thermal Free Energies -1063.884978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7988 2.1778 -2.0401 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9841 -117.2671 -147.2316 -0.0125 2.3048 -0.6763

Report data Creative Commons License
This HTML file Creative Commons License