GENERAL INFO

Title: 000112667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 2 O 8 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: -2555.45098867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5523 0.2011 0.1562 8.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9743 -139.1736 -164.1282 -13.4853 26.6290 6.7804

JOB |

Energies

Energy Value Units
SCF Done: -2555.45103196 Eh
Zero-point correction 0.264908 Eh
Thermal correction to Energy 0.288781 Eh
Thermal correction to Enthalpy 0.289725 Eh
Thermal correction to Gibbs Free Energy 0.207886 Eh
Sum of electronic and zero-point Energies -2555.186124 Eh
Sum of electronic and thermal Energies -2555.162251 Eh
Sum of electronic and thermal Enthalpies -2555.161307 Eh
Sum of electronic and thermal Free Energies -2555.243146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5327 0.5333 0.3345 8.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6455 -138.5098 -164.7370 -12.1793 25.8831 6.7288

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