GENERAL INFO

Title: 000186940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 Cl 3 O 2 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: -2822.08197847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2498 -1.0471 1.5776 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8337 -163.5650 -178.6483 10.6625 2.2834 -2.8427

JOB |

Energies

Energy Value Units
SCF Done: -2822.08193830 Eh
Zero-point correction 0.214644 Eh
Thermal correction to Energy 0.238547 Eh
Thermal correction to Enthalpy 0.239491 Eh
Thermal correction to Gibbs Free Energy 0.154720 Eh
Sum of electronic and zero-point Energies -2821.867294 Eh
Sum of electronic and thermal Energies -2821.843391 Eh
Sum of electronic and thermal Enthalpies -2821.842447 Eh
Sum of electronic and thermal Free Energies -2821.927218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1502 1.1809 -1.6189 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1551 -161.4711 -172.2376 -5.9525 1.5118 -8.4215

Report data Creative Commons License
This HTML file Creative Commons License