GENERAL INFO

Title: 000069936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 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: -880.854562460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 -0.0030 -0.4314 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8475 -37.5753 -41.8180 -0.0046 0.1474 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -880.854563810 Eh
Zero-point correction 0.075677 Eh
Thermal correction to Energy 0.082162 Eh
Thermal correction to Enthalpy 0.083106 Eh
Thermal correction to Gibbs Free Energy 0.045396 Eh
Sum of electronic and zero-point Energies -880.778887 Eh
Sum of electronic and thermal Energies -880.772402 Eh
Sum of electronic and thermal Enthalpies -880.771457 Eh
Sum of electronic and thermal Free Energies -880.809168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3792 0.0000 0.6746 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0645 -37.5754 -41.7148 -0.0001 0.4714 0.0000

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