GENERAL INFO

Title: 000138038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -1031.12978624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.3773 -1.7057 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7406 -59.0625 -50.2840 0.0423 0.0035 -2.2673

JOB |

Energies

Energy Value Units
SCF Done: -1031.12977361 Eh
Zero-point correction 0.083770 Eh
Thermal correction to Energy 0.093000 Eh
Thermal correction to Enthalpy 0.093945 Eh
Thermal correction to Gibbs Free Energy 0.048415 Eh
Sum of electronic and zero-point Energies -1031.046003 Eh
Sum of electronic and thermal Energies -1031.036773 Eh
Sum of electronic and thermal Enthalpies -1031.035829 Eh
Sum of electronic and thermal Free Energies -1031.081358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.2488 1.8017 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7408 -58.6999 -50.8882 0.0047 0.0007 -1.7619

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