GENERAL INFO

Title: 000040744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Cl 3 N 1 O 4 P 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2391.29025247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1094 4.0620 -3.2657 15.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8009 -122.9614 -126.4708 -15.0454 -1.7876 9.2389

JOB |

Energies

Energy Value Units
SCF Done: -2391.29021824 Eh
Zero-point correction 0.270172 Eh
Thermal correction to Energy 0.291791 Eh
Thermal correction to Enthalpy 0.292735 Eh
Thermal correction to Gibbs Free Energy 0.217802 Eh
Sum of electronic and zero-point Energies -2391.020046 Eh
Sum of electronic and thermal Energies -2390.998427 Eh
Sum of electronic and thermal Enthalpies -2390.997483 Eh
Sum of electronic and thermal Free Energies -2391.072416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6916 -0.7891 -3.0297 16.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9727 -120.3476 -126.8089 -3.8854 11.2689 -8.5158

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