GENERAL INFO

Title: 000245021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148771
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: -2201.40065406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1174 5.8645 3.4174 6.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5172 -118.0324 -126.3211 7.5717 13.4701 -2.8667

JOB |

Energies

Energy Value Units
SCF Done: -2201.40065124 Eh
Zero-point correction 0.222095 Eh
Thermal correction to Energy 0.240844 Eh
Thermal correction to Enthalpy 0.241788 Eh
Thermal correction to Gibbs Free Energy 0.170920 Eh
Sum of electronic and zero-point Energies -2201.178556 Eh
Sum of electronic and thermal Energies -2201.159808 Eh
Sum of electronic and thermal Enthalpies -2201.158863 Eh
Sum of electronic and thermal Free Energies -2201.229731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1599 -5.9974 -0.3665 6.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9041 -108.9861 -123.1049 -8.7692 -10.6690 -2.1082

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