GENERAL INFO

Title: 000251748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl3N2O2P
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: -2294.68834872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1725 -1.8436 -3.0673 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9036 -131.2273 -135.0245 7.2762 -14.4374 -11.6618

JOB |

Energies

Energy Value Units
SCF Done: -2294.68829067 Eh
Zero-point correction 0.243987 Eh
Thermal correction to Energy 0.264598 Eh
Thermal correction to Enthalpy 0.265542 Eh
Thermal correction to Gibbs Free Energy 0.188268 Eh
Sum of electronic and zero-point Energies -2294.444304 Eh
Sum of electronic and thermal Energies -2294.423693 Eh
Sum of electronic and thermal Enthalpies -2294.422749 Eh
Sum of electronic and thermal Free Energies -2294.500022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3002 2.5021 -2.2104 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3065 -138.7468 -121.4334 -0.3014 2.9593 17.2081

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