GENERAL INFO

Title: 000071826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 3 O 1
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: -1321.19477337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1834 -1.9156 1.3723 5.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5292 -126.8181 -131.4097 8.0647 -12.4994 -3.4330

JOB |

Energies

Energy Value Units
SCF Done: -1321.19483322 Eh
Zero-point correction 0.354705 Eh
Thermal correction to Energy 0.376027 Eh
Thermal correction to Enthalpy 0.376972 Eh
Thermal correction to Gibbs Free Energy 0.301519 Eh
Sum of electronic and zero-point Energies -1320.840129 Eh
Sum of electronic and thermal Energies -1320.818806 Eh
Sum of electronic and thermal Enthalpies -1320.817862 Eh
Sum of electronic and thermal Free Energies -1320.893315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2728 1.4857 -1.5521 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5343 -125.4648 -132.0677 -3.7932 13.5560 -4.5797

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