GENERAL INFO

Title: 000245023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl4NO2P
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: -2660.78107895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9641 -1.9358 3.1478 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3566 -127.6902 -144.2313 11.9579 -8.1256 -4.2033

JOB |

Energies

Energy Value Units
SCF Done: -2660.78096828 Eh
Zero-point correction 0.213458 Eh
Thermal correction to Energy 0.233356 Eh
Thermal correction to Enthalpy 0.234300 Eh
Thermal correction to Gibbs Free Energy 0.159107 Eh
Sum of electronic and zero-point Energies -2660.567511 Eh
Sum of electronic and thermal Energies -2660.547613 Eh
Sum of electronic and thermal Enthalpies -2660.546668 Eh
Sum of electronic and thermal Free Energies -2660.621862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 0.5498 -3.7325 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6153 -139.7011 -126.4831 -3.5434 -11.8356 11.7788

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