GENERAL INFO

Title: 000184123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 1 O 3 P 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: -1851.64674830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 -3.4359 2.9544 4.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9185 -116.6394 -110.2037 -6.9168 -2.6529 7.5139

JOB |

Energies

Energy Value Units
SCF Done: -1851.64675252 Eh
Zero-point correction 0.173401 Eh
Thermal correction to Energy 0.190539 Eh
Thermal correction to Enthalpy 0.191483 Eh
Thermal correction to Gibbs Free Energy 0.125687 Eh
Sum of electronic and zero-point Energies -1851.473352 Eh
Sum of electronic and thermal Energies -1851.456214 Eh
Sum of electronic and thermal Enthalpies -1851.455269 Eh
Sum of electronic and thermal Free Energies -1851.521065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1810 3.7489 -0.6911 4.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9435 -118.6387 -105.8394 5.1600 6.1803 5.7852

Report data Creative Commons License
This HTML file Creative Commons License