GENERAL INFO

Title: 000287200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN
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: -1058.13106219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1657 -3.1845 1.2751 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8427 -104.4130 -108.4029 -9.7791 1.8061 4.3069

JOB |

Energies

Energy Value Units
SCF Done: -1058.13104247 Eh
Zero-point correction 0.284430 Eh
Thermal correction to Energy 0.299693 Eh
Thermal correction to Enthalpy 0.300637 Eh
Thermal correction to Gibbs Free Energy 0.243280 Eh
Sum of electronic and zero-point Energies -1057.846612 Eh
Sum of electronic and thermal Energies -1057.831349 Eh
Sum of electronic and thermal Enthalpies -1057.830405 Eh
Sum of electronic and thermal Free Energies -1057.887763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0709 1.5254 -3.1370 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -99.6252 -112.7907 5.9082 -5.9333 -1.2054

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