GENERAL INFO

Title: 000069741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 O 6 P 2
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: -2248.18427386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -4.9852 -0.0082 4.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3175 -118.5877 -118.9510 0.0133 -6.6303 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2248.18407024 Eh
Zero-point correction 0.146078 Eh
Thermal correction to Energy 0.162127 Eh
Thermal correction to Enthalpy 0.163071 Eh
Thermal correction to Gibbs Free Energy 0.102040 Eh
Sum of electronic and zero-point Energies -2248.037993 Eh
Sum of electronic and thermal Energies -2248.021943 Eh
Sum of electronic and thermal Enthalpies -2248.020999 Eh
Sum of electronic and thermal Free Energies -2248.082030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -4.9854 0.0048 4.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8579 -119.6742 -120.4136 -0.0086 -10.0398 -0.0012

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