GENERAL INFO

Title: 000140194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 2 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: -1452.15796004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9839 0.4634 -1.7767 5.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6695 -64.9457 -66.7009 -0.3013 2.2271 0.4618

JOB |

Energies

Energy Value Units
SCF Done: -1452.15793823 Eh
Zero-point correction 0.052192 Eh
Thermal correction to Energy 0.061281 Eh
Thermal correction to Enthalpy 0.062226 Eh
Thermal correction to Gibbs Free Energy 0.016456 Eh
Sum of electronic and zero-point Energies -1452.105746 Eh
Sum of electronic and thermal Energies -1452.096657 Eh
Sum of electronic and thermal Enthalpies -1452.095713 Eh
Sum of electronic and thermal Free Energies -1452.141483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7187 0.0060 -2.4381 5.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3794 -64.8386 -67.3531 0.0125 0.4545 0.0087

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