GENERAL INFO

Title: 000045484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28201
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: -1899.73302160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4284 -0.0808 0.7050 0.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2391 -150.0906 -158.5088 -3.0109 0.3600 1.7242

JOB |

Energies

Energy Value Units
SCF Done: -1899.73311737 Eh
Zero-point correction 0.384166 Eh
Thermal correction to Energy 0.409202 Eh
Thermal correction to Enthalpy 0.410146 Eh
Thermal correction to Gibbs Free Energy 0.326779 Eh
Sum of electronic and zero-point Energies -1899.348951 Eh
Sum of electronic and thermal Energies -1899.323916 Eh
Sum of electronic and thermal Enthalpies -1899.322972 Eh
Sum of electronic and thermal Free Energies -1899.406339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4114 -0.1080 0.7119 0.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9911 -149.4484 -158.5365 -3.0102 0.5459 1.4832

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