GENERAL INFO

Title: 000065702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 3 N 2 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2333.99390582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1840 1.4746 4.8351 5.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0504 -137.1592 -147.3167 8.0033 8.0179 10.9018

JOB |

Energies

Energy Value Units
SCF Done: -2333.99375518 Eh
Zero-point correction 0.275686 Eh
Thermal correction to Energy 0.296346 Eh
Thermal correction to Enthalpy 0.297290 Eh
Thermal correction to Gibbs Free Energy 0.222228 Eh
Sum of electronic and zero-point Energies -2333.718069 Eh
Sum of electronic and thermal Energies -2333.697409 Eh
Sum of electronic and thermal Enthalpies -2333.696465 Eh
Sum of electronic and thermal Free Energies -2333.771527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5413 3.9707 2.7175 5.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6361 -151.6219 -130.1617 -4.3049 -11.2168 8.5651

Report data Creative Commons License
This HTML file Creative Commons License