GENERAL INFO

Title: 000154980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1587.85277158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9815 3.8736 -5.8185 9.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5042 -143.8060 -175.6846 10.9465 -12.7021 15.9349

JOB |

Energies

Energy Value Units
SCF Done: -1587.85278156 Eh
Zero-point correction 0.411085 Eh
Thermal correction to Energy 0.437685 Eh
Thermal correction to Enthalpy 0.438629 Eh
Thermal correction to Gibbs Free Energy 0.349544 Eh
Sum of electronic and zero-point Energies -1587.441697 Eh
Sum of electronic and thermal Energies -1587.415096 Eh
Sum of electronic and thermal Enthalpies -1587.414152 Eh
Sum of electronic and thermal Free Energies -1587.503237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6512 3.1518 5.3972 9.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1758 -147.8803 -173.8347 -15.5432 -10.0658 -18.1032

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