GENERAL INFO

Title: 000032278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 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: -1492.64637553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9858 -1.6703 -1.9667 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5741 -100.0936 -94.5579 7.3249 -6.6953 0.9791

JOB |

Energies

Energy Value Units
SCF Done: -1492.64637488 Eh
Zero-point correction 0.151132 Eh
Thermal correction to Energy 0.165941 Eh
Thermal correction to Enthalpy 0.166886 Eh
Thermal correction to Gibbs Free Energy 0.107054 Eh
Sum of electronic and zero-point Energies -1492.495243 Eh
Sum of electronic and thermal Energies -1492.480434 Eh
Sum of electronic and thermal Enthalpies -1492.479489 Eh
Sum of electronic and thermal Free Energies -1492.539321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 1.6788 1.9219 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7569 -100.6531 -94.6940 -6.9498 6.5370 0.9942

Report data Creative Commons License
This HTML file Creative Commons License