GENERAL INFO

Title: 000027982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 O 3 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: -1106.27625289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 0.4994 -1.0974 2.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0750 -61.8034 -54.9421 4.1087 -3.1149 5.5573

JOB |

Energies

Energy Value Units
SCF Done: -1106.27623845 Eh
Zero-point correction 0.088076 Eh
Thermal correction to Energy 0.097567 Eh
Thermal correction to Enthalpy 0.098511 Eh
Thermal correction to Gibbs Free Energy 0.052489 Eh
Sum of electronic and zero-point Energies -1106.188162 Eh
Sum of electronic and thermal Energies -1106.178671 Eh
Sum of electronic and thermal Enthalpies -1106.177727 Eh
Sum of electronic and thermal Free Energies -1106.223749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0391 -0.2768 -1.1803 2.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3360 -53.4218 -63.2303 1.0045 -5.3883 4.2317

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