GENERAL INFO

Title: 000090359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 N 1 O 3
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: -1046.96790454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9138 1.1957 -0.0025 2.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7351 -84.3109 -80.8132 11.5121 0.0020 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1046.96792338 Eh
Zero-point correction 0.107831 Eh
Thermal correction to Energy 0.117913 Eh
Thermal correction to Enthalpy 0.118857 Eh
Thermal correction to Gibbs Free Energy 0.071438 Eh
Sum of electronic and zero-point Energies -1046.860092 Eh
Sum of electronic and thermal Energies -1046.850011 Eh
Sum of electronic and thermal Enthalpies -1046.849067 Eh
Sum of electronic and thermal Free Energies -1046.896486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8718 -1.2603 -0.0020 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8561 -83.4170 -80.8136 10.9339 -0.0062 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License