GENERAL INFO

Title: 000021812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 2 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: -1382.46328823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6489 -3.2941 0.9838 5.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2681 -142.5209 -147.2895 7.0329 3.8364 0.3658

JOB |

Energies

Energy Value Units
SCF Done: -1382.46322495 Eh
Zero-point correction 0.401306 Eh
Thermal correction to Energy 0.424151 Eh
Thermal correction to Enthalpy 0.425096 Eh
Thermal correction to Gibbs Free Energy 0.346007 Eh
Sum of electronic and zero-point Energies -1382.061919 Eh
Sum of electronic and thermal Energies -1382.039073 Eh
Sum of electronic and thermal Enthalpies -1382.038129 Eh
Sum of electronic and thermal Free Energies -1382.117218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9051 2.8708 1.0586 5.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5200 -140.4114 -147.3230 5.8386 -3.4961 -0.6876

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