GENERAL INFO

Title: 000137981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 5 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: -2679.10204234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8992 0.1081 1.0585 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3653 -84.5463 -80.4909 0.0548 0.7038 0.3186

JOB |

Energies

Energy Value Units
SCF Done: -2679.10205492 Eh
Zero-point correction 0.011203 Eh
Thermal correction to Energy 0.020735 Eh
Thermal correction to Enthalpy 0.021679 Eh
Thermal correction to Gibbs Free Energy -0.025961 Eh
Sum of electronic and zero-point Energies -2679.090852 Eh
Sum of electronic and thermal Energies -2679.081320 Eh
Sum of electronic and thermal Enthalpies -2679.080376 Eh
Sum of electronic and thermal Free Energies -2679.128016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8953 -0.0001 -1.0674 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2471 -84.5717 -80.4452 0.0225 0.6475 -0.0069

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