GENERAL INFO

Title: 000045366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 1 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: -1708.03796246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2752 -0.9807 -1.1148 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9942 -125.4595 -136.3064 10.8153 -1.2043 3.0212

JOB |

Energies

Energy Value Units
SCF Done: -1708.03793721 Eh
Zero-point correction 0.317274 Eh
Thermal correction to Energy 0.337793 Eh
Thermal correction to Enthalpy 0.338738 Eh
Thermal correction to Gibbs Free Energy 0.264080 Eh
Sum of electronic and zero-point Energies -1707.720663 Eh
Sum of electronic and thermal Energies -1707.700144 Eh
Sum of electronic and thermal Enthalpies -1707.699200 Eh
Sum of electronic and thermal Free Energies -1707.773857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3010 0.7882 1.1910 3.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3100 -125.8249 -135.1219 -10.2554 0.9491 4.3413

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