GENERAL INFO

Title: 000238031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl3N2O2P
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: -2373.24850781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7870 5.2785 -2.9441 6.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0431 -136.9494 -148.0443 -13.5005 13.5364 -5.1224

JOB |

Energies

Energy Value Units
SCF Done: -2373.24847411 Eh
Zero-point correction 0.303535 Eh
Thermal correction to Energy 0.325502 Eh
Thermal correction to Enthalpy 0.326446 Eh
Thermal correction to Gibbs Free Energy 0.247604 Eh
Sum of electronic and zero-point Energies -2372.944940 Eh
Sum of electronic and thermal Energies -2372.922972 Eh
Sum of electronic and thermal Enthalpies -2372.922028 Eh
Sum of electronic and thermal Free Energies -2373.000870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 5.1153 -3.2580 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3397 -131.1064 -147.6903 -3.1390 12.9713 -10.0164

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