GENERAL INFO

Title: 000054393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 N 3 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: -1628.27377962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6759 1.2855 -6.1008 7.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3099 -159.9331 -172.2666 2.2707 -2.1814 -8.7834

JOB |

Energies

Energy Value Units
SCF Done: -1628.27372108 Eh
Zero-point correction 0.459589 Eh
Thermal correction to Energy 0.488654 Eh
Thermal correction to Enthalpy 0.489598 Eh
Thermal correction to Gibbs Free Energy 0.393383 Eh
Sum of electronic and zero-point Energies -1627.814132 Eh
Sum of electronic and thermal Energies -1627.785067 Eh
Sum of electronic and thermal Enthalpies -1627.784123 Eh
Sum of electronic and thermal Free Energies -1627.880338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5668 0.0709 -6.3161 7.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7357 -161.7031 -171.0416 -0.8048 -1.2396 -11.3113

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