GENERAL INFO

Title: 000076768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -1376.13907179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2993 1.1222 0.1495 2.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9165 -54.9917 -53.2101 1.5913 3.7189 1.7594

JOB |

Energies

Energy Value Units
SCF Done: -1376.13911604 Eh
Zero-point correction 0.043929 Eh
Thermal correction to Energy 0.051338 Eh
Thermal correction to Enthalpy 0.052282 Eh
Thermal correction to Gibbs Free Energy 0.010645 Eh
Sum of electronic and zero-point Energies -1376.095187 Eh
Sum of electronic and thermal Energies -1376.087778 Eh
Sum of electronic and thermal Enthalpies -1376.086834 Eh
Sum of electronic and thermal Free Energies -1376.128471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0916 2.5588 0.1008 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9977 -48.5508 -49.4689 -0.2727 0.1693 -5.0469

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