GENERAL INFO

Title: 000268221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N2O6
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: -1096.41883439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 0.0009 0.0002 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7070 -89.9635 -129.9933 -0.0498 0.0078 -1.7631

JOB |

Energies

Energy Value Units
SCF Done: -1096.41883553 Eh
Zero-point correction 0.176929 Eh
Thermal correction to Energy 0.193949 Eh
Thermal correction to Enthalpy 0.194893 Eh
Thermal correction to Gibbs Free Energy 0.131618 Eh
Sum of electronic and zero-point Energies -1096.241907 Eh
Sum of electronic and thermal Energies -1096.224887 Eh
Sum of electronic and thermal Enthalpies -1096.223942 Eh
Sum of electronic and thermal Free Energies -1096.287218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 -0.0007 0.0002 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5385 -89.9330 -130.0237 0.0530 0.0048 -1.3753

Report data Creative Commons License
This HTML file Creative Commons License