GENERAL INFO

Title: 000286176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Cl3NO2
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: -2206.93436942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5232 0.8022 0.1753 0.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7355 -143.7350 -159.5406 1.9456 11.4634 9.4085

JOB |

Energies

Energy Value Units
SCF Done: -2206.93430247 Eh
Zero-point correction 0.350869 Eh
Thermal correction to Energy 0.374770 Eh
Thermal correction to Enthalpy 0.375714 Eh
Thermal correction to Gibbs Free Energy 0.293167 Eh
Sum of electronic and zero-point Energies -2206.583434 Eh
Sum of electronic and thermal Energies -2206.559533 Eh
Sum of electronic and thermal Enthalpies -2206.558589 Eh
Sum of electronic and thermal Free Energies -2206.641136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4576 -0.8281 -0.2279 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6618 -143.9546 -157.7012 -1.2804 -11.4720 10.5998

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