GENERAL INFO

Title: 000249046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl3NO2P
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: -2240.65569659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0383 -2.6661 -6.0052 7.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4754 -132.1808 -125.9440 -8.5457 -7.3573 6.9203

JOB |

Energies

Energy Value Units
SCF Done: -2240.65568901 Eh
Zero-point correction 0.249767 Eh
Thermal correction to Energy 0.269903 Eh
Thermal correction to Enthalpy 0.270847 Eh
Thermal correction to Gibbs Free Energy 0.197479 Eh
Sum of electronic and zero-point Energies -2240.405922 Eh
Sum of electronic and thermal Energies -2240.385786 Eh
Sum of electronic and thermal Enthalpies -2240.384842 Eh
Sum of electronic and thermal Free Energies -2240.458210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0788 -3.9163 -5.7225 7.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7707 -123.0940 -127.7131 -11.2496 -4.6306 10.1757

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