GENERAL INFO

Title: 000249044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl3NO2P
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: -2239.42435953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4683 3.2127 3.3338 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5020 -117.2754 -151.1322 1.4828 1.3475 2.3676

JOB |

Energies

Energy Value Units
SCF Done: -2239.42428381 Eh
Zero-point correction 0.226260 Eh
Thermal correction to Energy 0.246069 Eh
Thermal correction to Enthalpy 0.247013 Eh
Thermal correction to Gibbs Free Energy 0.173321 Eh
Sum of electronic and zero-point Energies -2239.198024 Eh
Sum of electronic and thermal Energies -2239.178215 Eh
Sum of electronic and thermal Enthalpies -2239.177271 Eh
Sum of electronic and thermal Free Energies -2239.250962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9763 -1.4789 0.7660 5.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5161 -127.0170 -120.0386 18.1361 -4.3392 1.9021

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