GENERAL INFO

Title: 000249048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3NO2P
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: -2238.17834766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9251 -1.1119 -2.5110 3.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8798 -118.1856 -137.2372 -0.1680 7.0502 -5.6360

JOB |

Energies

Energy Value Units
SCF Done: -2238.17838295 Eh
Zero-point correction 0.203054 Eh
Thermal correction to Energy 0.222656 Eh
Thermal correction to Enthalpy 0.223600 Eh
Thermal correction to Gibbs Free Energy 0.150204 Eh
Sum of electronic and zero-point Energies -2237.975329 Eh
Sum of electronic and thermal Energies -2237.955727 Eh
Sum of electronic and thermal Enthalpies -2237.954783 Eh
Sum of electronic and thermal Free Energies -2238.028179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 -1.0087 2.9899 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8837 -122.0618 -121.7828 6.3995 11.2461 -7.8351

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