GENERAL INFO

Title: 000213779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClFN2
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: -1212.63035338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4591 2.7713 1.1514 7.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7178 -113.2291 -107.3927 2.2823 -6.2555 1.8146

JOB |

Energies

Energy Value Units
SCF Done: -1212.63030940 Eh
Zero-point correction 0.292922 Eh
Thermal correction to Energy 0.311151 Eh
Thermal correction to Enthalpy 0.312095 Eh
Thermal correction to Gibbs Free Energy 0.243960 Eh
Sum of electronic and zero-point Energies -1212.337387 Eh
Sum of electronic and thermal Energies -1212.319159 Eh
Sum of electronic and thermal Enthalpies -1212.318214 Eh
Sum of electronic and thermal Free Energies -1212.386350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6524 2.4457 -0.7030 7.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5072 -109.1528 -111.0789 -3.3713 -4.2112 2.4601

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