GENERAL INFO

Title: 000045483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1899.72922827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 3.5264 0.0064 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6080 -152.9113 -157.7549 15.7858 -3.9575 1.1221

JOB |

Energies

Energy Value Units
SCF Done: -1899.72920041 Eh
Zero-point correction 0.383963 Eh
Thermal correction to Energy 0.409133 Eh
Thermal correction to Enthalpy 0.410077 Eh
Thermal correction to Gibbs Free Energy 0.326329 Eh
Sum of electronic and zero-point Energies -1899.345237 Eh
Sum of electronic and thermal Energies -1899.320068 Eh
Sum of electronic and thermal Enthalpies -1899.319124 Eh
Sum of electronic and thermal Free Energies -1899.402872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 3.4575 0.0634 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4674 -149.1540 -157.7643 14.3352 -3.7308 0.8764

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