GENERAL INFO

Title: 000212718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl2NO2
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: -1670.19159280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2095 -2.8737 -1.4915 5.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2705 -134.5308 -132.4239 7.5384 -1.5380 -5.2118

JOB |

Energies

Energy Value Units
SCF Done: -1670.19157895 Eh
Zero-point correction 0.325367 Eh
Thermal correction to Energy 0.347442 Eh
Thermal correction to Enthalpy 0.348387 Eh
Thermal correction to Gibbs Free Energy 0.270691 Eh
Sum of electronic and zero-point Energies -1669.866212 Eh
Sum of electronic and thermal Energies -1669.844137 Eh
Sum of electronic and thermal Enthalpies -1669.843192 Eh
Sum of electronic and thermal Free Energies -1669.920888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1972 0.3565 1.0328 5.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8689 -131.3515 -127.8894 -0.6928 4.5670 -4.0942

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