GENERAL INFO

Title: 000180543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 6 O 3 P 1 S 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: -4223.31065581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2639 -2.5766 -0.1431 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3554 -179.5830 -201.6496 6.8234 -0.9334 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -4223.31066199 Eh
Zero-point correction 0.171348 Eh
Thermal correction to Energy 0.197367 Eh
Thermal correction to Enthalpy 0.198311 Eh
Thermal correction to Gibbs Free Energy 0.108946 Eh
Sum of electronic and zero-point Energies -4223.139314 Eh
Sum of electronic and thermal Energies -4223.113295 Eh
Sum of electronic and thermal Enthalpies -4223.112351 Eh
Sum of electronic and thermal Free Energies -4223.201716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 2.5862 -0.1348 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9415 -178.6495 -201.6216 5.8493 0.9320 -0.1800

Report data Creative Commons License
This HTML file Creative Commons License