GENERAL INFO

Title: 000218149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl3O4P
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: -2255.92192390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 0.4086 -1.9113 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9414 -108.2713 -120.8969 10.0116 -1.4115 10.3835

JOB |

Energies

Energy Value Units
SCF Done: -2255.92188437 Eh
Zero-point correction 0.161997 Eh
Thermal correction to Energy 0.180134 Eh
Thermal correction to Enthalpy 0.181078 Eh
Thermal correction to Gibbs Free Energy 0.110941 Eh
Sum of electronic and zero-point Energies -2255.759888 Eh
Sum of electronic and thermal Energies -2255.741750 Eh
Sum of electronic and thermal Enthalpies -2255.740806 Eh
Sum of electronic and thermal Free Energies -2255.810943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1009 -1.1568 0.4390 2.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8025 -122.7599 -102.8531 -1.5420 -4.2436 12.2627

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