GENERAL INFO

Title: 000068530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1109.64563843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.5538 1.5323 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3552 -72.8926 -61.5987 -0.0166 0.0003 -0.5388

JOB |

Energies

Energy Value Units
SCF Done: -1109.64566302 Eh
Zero-point correction 0.139844 Eh
Thermal correction to Energy 0.151661 Eh
Thermal correction to Enthalpy 0.152606 Eh
Thermal correction to Gibbs Free Energy 0.099764 Eh
Sum of electronic and zero-point Energies -1109.505819 Eh
Sum of electronic and thermal Energies -1109.494002 Eh
Sum of electronic and thermal Enthalpies -1109.493057 Eh
Sum of electronic and thermal Free Energies -1109.545899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.2907 1.7600 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3540 -71.9162 -62.3169 0.0027 0.0000 0.8958

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