GENERAL INFO

Title: 000255885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16ClO2P
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: -1227.39105636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1951 3.1363 -0.5026 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0937 -86.8061 -88.7893 -4.6989 1.7999 -3.1712

JOB |

Energies

Energy Value Units
SCF Done: -1227.39115281 Eh
Zero-point correction 0.223683 Eh
Thermal correction to Energy 0.239259 Eh
Thermal correction to Enthalpy 0.240204 Eh
Thermal correction to Gibbs Free Energy 0.178733 Eh
Sum of electronic and zero-point Energies -1227.167470 Eh
Sum of electronic and thermal Energies -1227.151893 Eh
Sum of electronic and thermal Enthalpies -1227.150949 Eh
Sum of electronic and thermal Free Energies -1227.212420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0830 -2.3310 -2.2168 3.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3338 -85.8355 -91.4608 3.1582 2.5716 1.0464

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