GENERAL INFO

Title: 000013618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 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: -1685.18245424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 -0.6521 0.0000 0.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3171 -66.9254 -79.9139 -1.9414 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1685.18248090 Eh
Zero-point correction 0.073572 Eh
Thermal correction to Energy 0.082907 Eh
Thermal correction to Enthalpy 0.083851 Eh
Thermal correction to Gibbs Free Energy 0.037943 Eh
Sum of electronic and zero-point Energies -1685.108909 Eh
Sum of electronic and thermal Energies -1685.099574 Eh
Sum of electronic and thermal Enthalpies -1685.098629 Eh
Sum of electronic and thermal Free Energies -1685.144538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5816 -0.6930 0.0000 0.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1527 -67.0968 -79.9140 -3.2692 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License