GENERAL INFO

Title: 000076770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 O 6 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: -1986.04013508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 1.3520 0.8935 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1442 -118.1275 -115.9780 -9.3102 5.9939 10.1806

JOB |

Energies

Energy Value Units
SCF Done: -1986.04000982 Eh
Zero-point correction 0.204636 Eh
Thermal correction to Energy 0.225217 Eh
Thermal correction to Enthalpy 0.226161 Eh
Thermal correction to Gibbs Free Energy 0.152684 Eh
Sum of electronic and zero-point Energies -1985.835374 Eh
Sum of electronic and thermal Energies -1985.814793 Eh
Sum of electronic and thermal Enthalpies -1985.813849 Eh
Sum of electronic and thermal Free Energies -1985.887326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 -0.9088 1.1943 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6568 -128.0566 -109.9112 1.0674 -0.8718 -8.1984

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