GENERAL INFO

Title: 000206599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl3NO2
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: -1858.78488005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0094 -0.2291 1.2435 14.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5445 -89.7944 -89.5000 5.0697 -3.3253 3.3527

JOB |

Energies

Energy Value Units
SCF Done: -1858.78482930 Eh
Zero-point correction 0.201048 Eh
Thermal correction to Energy 0.216858 Eh
Thermal correction to Enthalpy 0.217802 Eh
Thermal correction to Gibbs Free Energy 0.154778 Eh
Sum of electronic and zero-point Energies -1858.583781 Eh
Sum of electronic and thermal Energies -1858.567971 Eh
Sum of electronic and thermal Enthalpies -1858.567027 Eh
Sum of electronic and thermal Free Energies -1858.630051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3950 -0.0818 0.5575 15.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4151 -88.6518 -91.5590 -1.4875 1.0768 -3.9787

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