GENERAL INFO

Title: 000093733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 8
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: -1365.70526698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9642 0.0939 2.1360 9.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4121 -166.7061 -151.6683 0.0863 15.8527 0.1154

JOB |

Energies

Energy Value Units
SCF Done: -1365.70525531 Eh
Zero-point correction 0.292222 Eh
Thermal correction to Energy 0.315521 Eh
Thermal correction to Enthalpy 0.316465 Eh
Thermal correction to Gibbs Free Energy 0.234986 Eh
Sum of electronic and zero-point Energies -1365.413033 Eh
Sum of electronic and thermal Energies -1365.389734 Eh
Sum of electronic and thermal Enthalpies -1365.388790 Eh
Sum of electronic and thermal Free Energies -1365.470269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9291 -0.0560 -2.2795 9.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8551 -166.7072 -151.2483 -0.1071 -15.1682 0.0361

Report data Creative Commons License
This HTML file Creative Commons License