GENERAL INFO

Title: 000214191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl3NO
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: -2014.02585403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7647 0.8272 -0.5347 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0534 -147.6996 -129.5979 3.1843 3.0228 -3.0327

JOB |

Energies

Energy Value Units
SCF Done: -2014.02583824 Eh
Zero-point correction 0.263734 Eh
Thermal correction to Energy 0.283453 Eh
Thermal correction to Enthalpy 0.284398 Eh
Thermal correction to Gibbs Free Energy 0.207907 Eh
Sum of electronic and zero-point Energies -2013.762104 Eh
Sum of electronic and thermal Energies -2013.742385 Eh
Sum of electronic and thermal Enthalpies -2013.741441 Eh
Sum of electronic and thermal Free Energies -2013.817932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8085 0.7018 -0.5667 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3844 -147.6570 -129.6301 3.3569 2.8138 -2.1056

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