GENERAL INFO

Title: 000249039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl5NO2P
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: -3159.41684312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8927 1.1822 -0.6592 1.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1406 -155.4558 -153.0799 -2.1629 -12.4439 -12.8839

JOB |

Energies

Energy Value Units
SCF Done: -3159.41682710 Eh
Zero-point correction 0.232588 Eh
Thermal correction to Energy 0.254851 Eh
Thermal correction to Enthalpy 0.255795 Eh
Thermal correction to Gibbs Free Energy 0.175060 Eh
Sum of electronic and zero-point Energies -3159.184239 Eh
Sum of electronic and thermal Energies -3159.161976 Eh
Sum of electronic and thermal Enthalpies -3159.161032 Eh
Sum of electronic and thermal Free Energies -3159.241767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 -0.3386 1.1871 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0019 -168.0087 -139.8713 9.5159 6.0958 1.6465

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