GENERAL INFO

Title: 000109003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 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: -1760.48201897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4116 0.8177 0.3558 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8377 -98.5217 -109.5133 -2.0286 2.5258 1.3975

JOB |

Energies

Energy Value Units
SCF Done: -1760.48201664 Eh
Zero-point correction 0.181665 Eh
Thermal correction to Energy 0.197693 Eh
Thermal correction to Enthalpy 0.198638 Eh
Thermal correction to Gibbs Free Energy 0.135478 Eh
Sum of electronic and zero-point Energies -1760.300352 Eh
Sum of electronic and thermal Energies -1760.284323 Eh
Sum of electronic and thermal Enthalpies -1760.283379 Eh
Sum of electronic and thermal Free Energies -1760.346539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4751 -0.4321 -0.2227 4.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9882 -100.3128 -109.6309 5.0621 2.2774 -0.7312

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