GENERAL INFO

Title: 000049948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 3 N 2 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: -2030.05291090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8989 -0.6529 -3.7870 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4957 -124.8974 -131.2687 -0.5951 -4.7556 2.2097

JOB |

Energies

Energy Value Units
SCF Done: -2030.05286746 Eh
Zero-point correction 0.249624 Eh
Thermal correction to Energy 0.268829 Eh
Thermal correction to Enthalpy 0.269773 Eh
Thermal correction to Gibbs Free Energy 0.199642 Eh
Sum of electronic and zero-point Energies -2029.803244 Eh
Sum of electronic and thermal Energies -2029.784038 Eh
Sum of electronic and thermal Enthalpies -2029.783094 Eh
Sum of electronic and thermal Free Energies -2029.853226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 1.8248 -3.3494 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5918 -124.1028 -132.5408 -2.6842 4.8442 0.1859

Report data Creative Commons License
This HTML file Creative Commons License