GENERAL INFO

Title: 000229474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl2O4P
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: -1835.80429616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1677 0.3616 -1.9020 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1423 -95.8150 -105.5750 -5.1197 8.3663 -12.6842

JOB |

Energies

Energy Value Units
SCF Done: -1835.80427410 Eh
Zero-point correction 0.199580 Eh
Thermal correction to Energy 0.217638 Eh
Thermal correction to Enthalpy 0.218582 Eh
Thermal correction to Gibbs Free Energy 0.148207 Eh
Sum of electronic and zero-point Energies -1835.604694 Eh
Sum of electronic and thermal Energies -1835.586637 Eh
Sum of electronic and thermal Enthalpies -1835.585692 Eh
Sum of electronic and thermal Free Energies -1835.656068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 0.2755 -1.8880 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2430 -96.3535 -107.3388 -7.1003 10.5928 -10.7021

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