GENERAL INFO

Title: 000148267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 3 N 1 O 3
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: -2316.50424856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 2.6793 -1.0414 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3873 -161.7432 -151.9349 4.3936 9.3841 -3.1161

JOB |

Energies

Energy Value Units
SCF Done: -2316.50422352 Eh
Zero-point correction 0.294021 Eh
Thermal correction to Energy 0.317648 Eh
Thermal correction to Enthalpy 0.318592 Eh
Thermal correction to Gibbs Free Energy 0.237007 Eh
Sum of electronic and zero-point Energies -2316.210202 Eh
Sum of electronic and thermal Energies -2316.186575 Eh
Sum of electronic and thermal Enthalpies -2316.185631 Eh
Sum of electronic and thermal Free Energies -2316.267217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 2.6652 -1.0869 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3427 -159.6709 -152.1826 4.0090 9.7179 -3.1676

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