GENERAL INFO

Title: 000031936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 1 O 2
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: -1471.58080703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5723 -1.7984 2.1140 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3055 -89.6635 -101.3544 3.6887 -0.7401 6.0915

JOB |

Energies

Energy Value Units
SCF Done: -1471.58080465 Eh
Zero-point correction 0.142519 Eh
Thermal correction to Energy 0.155632 Eh
Thermal correction to Enthalpy 0.156576 Eh
Thermal correction to Gibbs Free Energy 0.101541 Eh
Sum of electronic and zero-point Energies -1471.438286 Eh
Sum of electronic and thermal Energies -1471.425173 Eh
Sum of electronic and thermal Enthalpies -1471.424229 Eh
Sum of electronic and thermal Free Energies -1471.479264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6624 -1.6974 -2.0860 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9123 -89.8090 -100.9052 -4.3901 -1.3064 -5.9466

Report data Creative Commons License
This HTML file Creative Commons License