GENERAL INFO

Title: 000245022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15Cl3NO2P
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: -2201.39254132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 1.8355 2.8220 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2290 -123.5765 -121.2654 1.0448 9.0467 -14.3123

JOB |

Energies

Energy Value Units
SCF Done: -2201.39250454 Eh
Zero-point correction 0.222271 Eh
Thermal correction to Energy 0.241081 Eh
Thermal correction to Enthalpy 0.242025 Eh
Thermal correction to Gibbs Free Energy 0.171814 Eh
Sum of electronic and zero-point Energies -2201.170233 Eh
Sum of electronic and thermal Energies -2201.151424 Eh
Sum of electronic and thermal Enthalpies -2201.150480 Eh
Sum of electronic and thermal Free Energies -2201.220690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9815 0.1798 1.8363 3.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2497 -126.5719 -109.4562 -9.2089 -5.4831 -9.2180

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