GENERAL INFO

Title: 000028663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 4 N 1 O 1
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: -2277.17031801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7732 -4.3983 -0.0001 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2524 -107.9332 -111.1438 9.7902 -0.0013 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2277.17031289 Eh
Zero-point correction 0.114772 Eh
Thermal correction to Energy 0.127690 Eh
Thermal correction to Enthalpy 0.128634 Eh
Thermal correction to Gibbs Free Energy 0.072945 Eh
Sum of electronic and zero-point Energies -2277.055541 Eh
Sum of electronic and thermal Energies -2277.042623 Eh
Sum of electronic and thermal Enthalpies -2277.041679 Eh
Sum of electronic and thermal Free Energies -2277.097368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6586 -4.4169 -0.0001 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4716 -108.4701 -111.1436 9.1861 -0.0015 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License