GENERAL INFO

Title: 000039250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 2 N 1 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: -1861.68721618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6259 0.5611 1.4151 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1408 -156.2667 -154.7443 5.5927 1.2019 -1.7043

JOB |

Energies

Energy Value Units
SCF Done: -1861.68722277 Eh
Zero-point correction 0.376963 Eh
Thermal correction to Energy 0.402284 Eh
Thermal correction to Enthalpy 0.403228 Eh
Thermal correction to Gibbs Free Energy 0.317098 Eh
Sum of electronic and zero-point Energies -1861.310260 Eh
Sum of electronic and thermal Energies -1861.284939 Eh
Sum of electronic and thermal Enthalpies -1861.283995 Eh
Sum of electronic and thermal Free Energies -1861.370125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6882 -0.5541 1.1983 4.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9412 -156.0816 -154.0118 4.9624 0.4430 1.0529

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