GENERAL INFO

Title: 000294579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClO2P
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: -1185.73057842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5161 5.4774 -0.9847 6.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8810 -77.9237 -79.6075 -5.7735 1.5769 0.7107

JOB |

Energies

Energy Value Units
SCF Done: -1185.73060183 Eh
Zero-point correction 0.150534 Eh
Thermal correction to Energy 0.162760 Eh
Thermal correction to Enthalpy 0.163704 Eh
Thermal correction to Gibbs Free Energy 0.112609 Eh
Sum of electronic and zero-point Energies -1185.580068 Eh
Sum of electronic and thermal Energies -1185.567842 Eh
Sum of electronic and thermal Enthalpies -1185.566898 Eh
Sum of electronic and thermal Free Energies -1185.617992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0228 3.5108 -2.9646 6.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9519 -71.6838 -80.6547 -4.3024 2.0911 -1.0954

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