GENERAL INFO

Title: 000115975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 3 N 1 O 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: -1745.18276881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0195 0.0134 -2.0469 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3502 -101.2521 -89.6553 -0.0792 -0.0198 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -1745.18277064 Eh
Zero-point correction 0.180103 Eh
Thermal correction to Energy 0.193671 Eh
Thermal correction to Enthalpy 0.194616 Eh
Thermal correction to Gibbs Free Energy 0.136928 Eh
Sum of electronic and zero-point Energies -1745.002668 Eh
Sum of electronic and thermal Energies -1744.989099 Eh
Sum of electronic and thermal Enthalpies -1744.988155 Eh
Sum of electronic and thermal Free Energies -1745.045842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -0.0027 -2.0469 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3942 -101.2077 -90.0467 0.0051 0.0060 -0.0219

Report data Creative Commons License
This HTML file Creative Commons License