GENERAL INFO

Title: 000238883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClO4P
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: -1451.35051221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9031 -1.7028 -0.0275 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5277 -104.0693 -104.0787 10.3398 6.9218 -5.5514

JOB |

Energies

Energy Value Units
SCF Done: -1451.35046449 Eh
Zero-point correction 0.198085 Eh
Thermal correction to Energy 0.215545 Eh
Thermal correction to Enthalpy 0.216489 Eh
Thermal correction to Gibbs Free Energy 0.150880 Eh
Sum of electronic and zero-point Energies -1451.152379 Eh
Sum of electronic and thermal Energies -1451.134920 Eh
Sum of electronic and thermal Enthalpies -1451.133975 Eh
Sum of electronic and thermal Free Energies -1451.199584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1118 0.5303 1.3359 2.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0868 -104.7143 -98.6642 14.6303 6.0933 -1.3314

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