GENERAL INFO

Title: 000078439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 2 O 1 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: -1454.62677771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8532 -1.2155 1.2845 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5353 -66.4426 -69.9106 -0.3845 -1.3734 0.1274

JOB |

Energies

Energy Value Units
SCF Done: -1454.62670837 Eh
Zero-point correction 0.099832 Eh
Thermal correction to Energy 0.109801 Eh
Thermal correction to Enthalpy 0.110745 Eh
Thermal correction to Gibbs Free Energy 0.062910 Eh
Sum of electronic and zero-point Energies -1454.526876 Eh
Sum of electronic and thermal Energies -1454.516907 Eh
Sum of electronic and thermal Enthalpies -1454.515963 Eh
Sum of electronic and thermal Free Energies -1454.563799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6084 -1.3219 -1.9226 5.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0557 -66.1702 -70.6247 1.5353 -0.6483 0.2800

Report data Creative Commons License
This HTML file Creative Commons License