GENERAL INFO

Title: 000186912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 O 4 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: -1871.48217918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0271 -0.6769 -2.4017 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5032 -99.3189 -111.0102 -5.9745 -15.2036 -2.1877

JOB |

Energies

Energy Value Units
SCF Done: -1871.48221192 Eh
Zero-point correction 0.160258 Eh
Thermal correction to Energy 0.177646 Eh
Thermal correction to Enthalpy 0.178590 Eh
Thermal correction to Gibbs Free Energy 0.111673 Eh
Sum of electronic and zero-point Energies -1871.321954 Eh
Sum of electronic and thermal Energies -1871.304566 Eh
Sum of electronic and thermal Enthalpies -1871.303622 Eh
Sum of electronic and thermal Free Energies -1871.370539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8783 1.4812 2.2172 3.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9809 -102.7519 -106.9116 11.8755 11.3401 -5.1758

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