GENERAL INFO

Title: 000032291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 O 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: -1148.84785974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6609 -2.5421 5.9005 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0533 -71.4688 -74.0984 0.3112 5.5789 2.6854

JOB |

Energies

Energy Value Units
SCF Done: -1148.84785520 Eh
Zero-point correction 0.166706 Eh
Thermal correction to Energy 0.179641 Eh
Thermal correction to Enthalpy 0.180585 Eh
Thermal correction to Gibbs Free Energy 0.125715 Eh
Sum of electronic and zero-point Energies -1148.681149 Eh
Sum of electronic and thermal Energies -1148.668214 Eh
Sum of electronic and thermal Enthalpies -1148.667270 Eh
Sum of electronic and thermal Free Energies -1148.722141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1447 1.8030 -6.0954 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7202 -67.5359 -74.8703 -1.2047 -2.9878 5.3423

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