GENERAL INFO

Title: 000036542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 O 2
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: -1263.78402599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 0.2854 -0.9453 1.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1519 -118.7693 -123.1483 -6.1577 5.1521 0.9787

JOB |

Energies

Energy Value Units
SCF Done: -1263.78399492 Eh
Zero-point correction 0.311132 Eh
Thermal correction to Energy 0.329814 Eh
Thermal correction to Enthalpy 0.330758 Eh
Thermal correction to Gibbs Free Energy 0.261743 Eh
Sum of electronic and zero-point Energies -1263.472863 Eh
Sum of electronic and thermal Energies -1263.454181 Eh
Sum of electronic and thermal Enthalpies -1263.453237 Eh
Sum of electronic and thermal Free Energies -1263.522252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8142 -0.6209 0.7909 1.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1780 -118.5058 -122.6124 8.8098 -2.5116 2.2658

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