GENERAL INFO

Title: 000211662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10ClO3P
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: -1184.76711895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3344 -1.6059 2.5783 3.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0911 -69.6197 -74.9244 -3.0504 4.1757 6.1792

JOB |

Energies

Energy Value Units
SCF Done: -1184.76704696 Eh
Zero-point correction 0.143524 Eh
Thermal correction to Energy 0.155215 Eh
Thermal correction to Enthalpy 0.156159 Eh
Thermal correction to Gibbs Free Energy 0.103920 Eh
Sum of electronic and zero-point Energies -1184.623523 Eh
Sum of electronic and thermal Energies -1184.611832 Eh
Sum of electronic and thermal Enthalpies -1184.610887 Eh
Sum of electronic and thermal Free Energies -1184.663127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0067 1.8952 2.6567 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0114 -68.7875 -74.8010 -3.5621 -5.8914 -5.5005

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