GENERAL INFO

Title: 000118915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 O 1 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: -994.009210828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1593 -2.7604 3.5327 4.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7358 -54.7409 -54.6147 -4.1901 1.9307 -2.5820

JOB |

Energies

Energy Value Units
SCF Done: -994.009208223 Eh
Zero-point correction 0.084734 Eh
Thermal correction to Energy 0.093003 Eh
Thermal correction to Enthalpy 0.093947 Eh
Thermal correction to Gibbs Free Energy 0.051613 Eh
Sum of electronic and zero-point Energies -993.924474 Eh
Sum of electronic and thermal Energies -993.916206 Eh
Sum of electronic and thermal Enthalpies -993.915261 Eh
Sum of electronic and thermal Free Energies -993.957595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3244 0.9128 -4.3040 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0065 -50.1099 -54.2119 6.3725 0.8301 -2.9560

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