GENERAL INFO

Title: 000017071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1744.05290135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0174 -2.2181 -0.9649 4.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8352 -89.2479 -87.9546 0.3324 -0.1208 -1.6686

JOB |

Energies

Energy Value Units
SCF Done: -1744.05290335 Eh
Zero-point correction 0.155372 Eh
Thermal correction to Energy 0.168843 Eh
Thermal correction to Enthalpy 0.169787 Eh
Thermal correction to Gibbs Free Energy 0.114668 Eh
Sum of electronic and zero-point Energies -1743.897531 Eh
Sum of electronic and thermal Energies -1743.884060 Eh
Sum of electronic and thermal Enthalpies -1743.883116 Eh
Sum of electronic and thermal Free Energies -1743.938235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8384 2.4547 1.1112 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0603 -89.5337 -88.3332 0.9509 0.4051 -2.0699

Report data Creative Commons License
This HTML file Creative Commons License