GENERAL INFO

Title: 000245025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl4NO2P
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: -2698.80832772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3399 -2.6889 -2.3924 4.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2718 -135.9389 -151.0304 2.9292 7.9946 -2.8066

JOB |

Energies

Energy Value Units
SCF Done: -2698.80821947 Eh
Zero-point correction 0.217428 Eh
Thermal correction to Energy 0.238372 Eh
Thermal correction to Enthalpy 0.239316 Eh
Thermal correction to Gibbs Free Energy 0.160624 Eh
Sum of electronic and zero-point Energies -2698.590792 Eh
Sum of electronic and thermal Energies -2698.569847 Eh
Sum of electronic and thermal Enthalpies -2698.568903 Eh
Sum of electronic and thermal Free Energies -2698.647596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1570 -4.3980 0.3414 4.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2602 -134.7625 -148.0775 -10.9367 2.9375 8.5901

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