GENERAL INFO

Title: 000236724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O
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: -1188.63592650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 1.4412 -0.5024 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5876 -107.5523 -121.7063 2.7684 -5.5698 1.5516

JOB |

Energies

Energy Value Units
SCF Done: -1188.63596950 Eh
Zero-point correction 0.307649 Eh
Thermal correction to Energy 0.324991 Eh
Thermal correction to Enthalpy 0.325936 Eh
Thermal correction to Gibbs Free Energy 0.260209 Eh
Sum of electronic and zero-point Energies -1188.328320 Eh
Sum of electronic and thermal Energies -1188.310978 Eh
Sum of electronic and thermal Enthalpies -1188.310034 Eh
Sum of electronic and thermal Free Energies -1188.375760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8430 0.4851 -1.4079 1.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2137 -119.9581 -108.7976 -4.6284 5.0209 2.8357

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