GENERAL INFO

Title: 000249444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl3NO2P
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: -2314.38844672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8744 -2.1598 2.2036 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5606 -142.1581 -137.7760 -4.5732 -10.8274 4.3698

JOB |

Energies

Energy Value Units
SCF Done: -2314.38834689 Eh
Zero-point correction 0.218524 Eh
Thermal correction to Energy 0.237859 Eh
Thermal correction to Enthalpy 0.238803 Eh
Thermal correction to Gibbs Free Energy 0.165696 Eh
Sum of electronic and zero-point Energies -2314.169823 Eh
Sum of electronic and thermal Energies -2314.150488 Eh
Sum of electronic and thermal Enthalpies -2314.149544 Eh
Sum of electronic and thermal Free Energies -2314.222650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 1.2665 -2.9891 3.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9664 -139.4349 -138.3106 7.3143 11.3485 5.8674

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