GENERAL INFO

Title: 000017287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 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: -1083.94684903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -1.1714 0.0769 2.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1902 -70.2123 -79.7881 -11.5915 0.5230 -0.6177

JOB |

Energies

Energy Value Units
SCF Done: -1083.94687394 Eh
Zero-point correction 0.103758 Eh
Thermal correction to Energy 0.115020 Eh
Thermal correction to Enthalpy 0.115964 Eh
Thermal correction to Gibbs Free Energy 0.064270 Eh
Sum of electronic and zero-point Energies -1083.843116 Eh
Sum of electronic and thermal Energies -1083.831854 Eh
Sum of electronic and thermal Enthalpies -1083.830909 Eh
Sum of electronic and thermal Free Energies -1083.882604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8525 -0.8762 -0.0196 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1949 -67.4394 -79.8240 6.1307 -0.1048 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License