GENERAL INFO

Title: 000299576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl3O3P
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: -2182.01792820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9951 0.1784 -1.5148 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4215 -107.7982 -101.8761 -9.3982 3.0913 6.5223

JOB |

Energies

Energy Value Units
SCF Done: -2182.01776527 Eh
Zero-point correction 0.178653 Eh
Thermal correction to Energy 0.195621 Eh
Thermal correction to Enthalpy 0.196565 Eh
Thermal correction to Gibbs Free Energy 0.131425 Eh
Sum of electronic and zero-point Energies -2181.839112 Eh
Sum of electronic and thermal Energies -2181.822144 Eh
Sum of electronic and thermal Enthalpies -2181.821200 Eh
Sum of electronic and thermal Free Energies -2181.886340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -0.0739 -0.8091 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2667 -98.0299 -113.0035 -2.8856 -7.5390 -5.3136

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