GENERAL INFO

Title: 000117690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 2 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: -1418.75337842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9742 0.2578 -0.3314 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1835 -69.0027 -64.7158 0.0838 0.0204 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -1418.75338810 Eh
Zero-point correction 0.122733 Eh
Thermal correction to Energy 0.132981 Eh
Thermal correction to Enthalpy 0.133925 Eh
Thermal correction to Gibbs Free Energy 0.087052 Eh
Sum of electronic and zero-point Energies -1418.630655 Eh
Sum of electronic and thermal Energies -1418.620407 Eh
Sum of electronic and thermal Enthalpies -1418.619463 Eh
Sum of electronic and thermal Free Energies -1418.666336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9621 -0.0148 -0.5226 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5384 -69.0667 -64.7062 0.0136 -0.1504 0.0079

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