GENERAL INFO

Title: 000092144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 3 O 4 P 1
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: -2257.14108031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9777 -0.3961 1.2076 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1503 -100.5697 -123.2273 -2.8605 -2.4563 -2.9920

JOB |

Energies

Energy Value Units
SCF Done: -2257.14106472 Eh
Zero-point correction 0.183182 Eh
Thermal correction to Energy 0.202068 Eh
Thermal correction to Enthalpy 0.203012 Eh
Thermal correction to Gibbs Free Energy 0.133159 Eh
Sum of electronic and zero-point Energies -2256.957883 Eh
Sum of electronic and thermal Energies -2256.938997 Eh
Sum of electronic and thermal Enthalpies -2256.938053 Eh
Sum of electronic and thermal Free Energies -2257.007906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8329 1.5546 -0.5640 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8285 -99.1848 -123.8825 0.0271 -0.7093 -0.0748

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