GENERAL INFO

Title: 000142921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -839.126715859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 0.0000 -0.0006 0.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7694 -31.1774 -31.1774 0.0000 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -839.126715867 Eh
Zero-point correction 0.005826 Eh
Thermal correction to Energy 0.009256 Eh
Thermal correction to Enthalpy 0.010200 Eh
Thermal correction to Gibbs Free Energy -0.018201 Eh
Sum of electronic and zero-point Energies -839.120890 Eh
Sum of electronic and thermal Energies -839.117460 Eh
Sum of electronic and thermal Enthalpies -839.116516 Eh
Sum of electronic and thermal Free Energies -839.144916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2987 0.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1774 -31.1774 -28.8273 0.0000 0.0000 0.0000

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