GENERAL INFO

Title: 000148665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 3 N 1 O 2
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: -2089.18236465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8262 2.3723 0.4255 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1049 -146.2859 -131.6622 13.4446 1.6540 2.6683

JOB |

Energies

Energy Value Units
SCF Done: -2089.18234699 Eh
Zero-point correction 0.267697 Eh
Thermal correction to Energy 0.288664 Eh
Thermal correction to Enthalpy 0.289608 Eh
Thermal correction to Gibbs Free Energy 0.212621 Eh
Sum of electronic and zero-point Energies -2088.914650 Eh
Sum of electronic and thermal Energies -2088.893683 Eh
Sum of electronic and thermal Enthalpies -2088.892739 Eh
Sum of electronic and thermal Free Energies -2088.969726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7526 2.3730 -0.6644 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7696 -146.7036 -131.3079 -11.9772 2.1683 -1.2981

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