GENERAL INFO

Title: 000276337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl3O3P
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: -2299.77302499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 -0.7395 1.8187 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8480 -146.8340 -125.2378 8.6325 0.1952 -16.6835

JOB |

Energies

Energy Value Units
SCF Done: -2299.77298570 Eh
Zero-point correction 0.266384 Eh
Thermal correction to Energy 0.287512 Eh
Thermal correction to Enthalpy 0.288457 Eh
Thermal correction to Gibbs Free Energy 0.210619 Eh
Sum of electronic and zero-point Energies -2299.506602 Eh
Sum of electronic and thermal Energies -2299.485473 Eh
Sum of electronic and thermal Enthalpies -2299.484529 Eh
Sum of electronic and thermal Free Energies -2299.562367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5953 -3.2395 -2.1003 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3185 -120.2034 -128.2426 12.0940 -17.2997 3.8468

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