GENERAL INFO

Title: 000245026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl3N2OP
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: -2219.55868645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 -3.1954 4.1075 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2562 -118.2521 -138.0781 1.1064 -9.8901 1.3633

JOB |

Energies

Energy Value Units
SCF Done: -2219.55864706 Eh
Zero-point correction 0.238660 Eh
Thermal correction to Energy 0.258943 Eh
Thermal correction to Enthalpy 0.259887 Eh
Thermal correction to Gibbs Free Energy 0.182655 Eh
Sum of electronic and zero-point Energies -2219.319987 Eh
Sum of electronic and thermal Energies -2219.299704 Eh
Sum of electronic and thermal Enthalpies -2219.298760 Eh
Sum of electronic and thermal Free Energies -2219.375992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 4.3744 1.7307 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8029 -115.8640 -130.9598 -2.7517 12.1664 2.7585

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