GENERAL INFO

Title: 000249041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Cl4NO2P
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: -2700.03810082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3188 3.9539 3.1588 5.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6685 -140.0554 -144.7311 -5.1702 7.8372 -7.7972

JOB |

Energies

Energy Value Units
SCF Done: -2700.03807016 Eh
Zero-point correction 0.241074 Eh
Thermal correction to Energy 0.262344 Eh
Thermal correction to Enthalpy 0.263288 Eh
Thermal correction to Gibbs Free Energy 0.185148 Eh
Sum of electronic and zero-point Energies -2699.796997 Eh
Sum of electronic and thermal Energies -2699.775726 Eh
Sum of electronic and thermal Enthalpies -2699.774782 Eh
Sum of electronic and thermal Free Energies -2699.852922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 -4.8866 -1.3306 5.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7303 -145.7625 -139.1552 2.5502 -8.3583 -8.7474

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