GENERAL INFO

Title: 000227713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21Cl2O7P
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: -2256.35630400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2703 -2.7667 3.3516 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4657 -162.6259 -155.0599 4.3695 0.1522 -4.0404

JOB |

Energies

Energy Value Units
SCF Done: -2256.35612002 Eh
Zero-point correction 0.328829 Eh
Thermal correction to Energy 0.356927 Eh
Thermal correction to Enthalpy 0.357872 Eh
Thermal correction to Gibbs Free Energy 0.262473 Eh
Sum of electronic and zero-point Energies -2256.027291 Eh
Sum of electronic and thermal Energies -2255.999193 Eh
Sum of electronic and thermal Enthalpies -2255.998249 Eh
Sum of electronic and thermal Free Energies -2256.093647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7757 -1.0968 3.8898 4.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5062 -152.1635 -154.3835 16.0928 3.0429 -2.2379

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