GENERAL INFO

Title: 000015616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 6
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: -1177.43865963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1515 -3.6978 1.1120 5.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6065 -143.9583 -139.6014 -14.8089 -10.7294 -9.3954

JOB |

Energies

Energy Value Units
SCF Done: -1177.43875295 Eh
Zero-point correction 0.279307 Eh
Thermal correction to Energy 0.300815 Eh
Thermal correction to Enthalpy 0.301759 Eh
Thermal correction to Gibbs Free Energy 0.224000 Eh
Sum of electronic and zero-point Energies -1177.159446 Eh
Sum of electronic and thermal Energies -1177.137938 Eh
Sum of electronic and thermal Enthalpies -1177.136994 Eh
Sum of electronic and thermal Free Energies -1177.214753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1635 0.8497 -2.1825 5.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2902 -133.9042 -134.8772 7.9767 7.6223 -3.0359

Report data Creative Commons License
This HTML file Creative Commons License