GENERAL INFO

Title: 000286733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl3NO
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: -1974.78959993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4396 -3.0459 2.4957 5.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6896 -124.7379 -118.3254 7.7469 -7.8994 4.0536

JOB |

Energies

Energy Value Units
SCF Done: -1974.78958254 Eh
Zero-point correction 0.234220 Eh
Thermal correction to Energy 0.251099 Eh
Thermal correction to Enthalpy 0.252043 Eh
Thermal correction to Gibbs Free Energy 0.188182 Eh
Sum of electronic and zero-point Energies -1974.555363 Eh
Sum of electronic and thermal Energies -1974.538483 Eh
Sum of electronic and thermal Enthalpies -1974.537539 Eh
Sum of electronic and thermal Free Energies -1974.601400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6387 3.5520 1.2172 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2550 -128.2661 -116.2086 12.5739 4.9494 -0.6768

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