GENERAL INFO

Title: 000029282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 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: -1841.84097602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9592 -4.4976 -0.1265 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6005 -154.0714 -160.9217 -4.8103 3.9848 2.3116

JOB |

Energies

Energy Value Units
SCF Done: -1841.84082663 Eh
Zero-point correction 0.391620 Eh
Thermal correction to Energy 0.414823 Eh
Thermal correction to Enthalpy 0.415768 Eh
Thermal correction to Gibbs Free Energy 0.336718 Eh
Sum of electronic and zero-point Energies -1841.449207 Eh
Sum of electronic and thermal Energies -1841.426003 Eh
Sum of electronic and thermal Enthalpies -1841.425059 Eh
Sum of electronic and thermal Free Energies -1841.504109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3768 -4.8236 0.2851 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4453 -153.4277 -160.6080 4.0253 3.9784 -2.8104

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