GENERAL INFO

Title: 000064085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1548.57952439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1401 1.0073 1.9926 2.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8688 -149.5714 -159.4796 -3.0730 11.8580 -6.2556

JOB |

Energies

Energy Value Units
SCF Done: -1548.57946178 Eh
Zero-point correction 0.381969 Eh
Thermal correction to Energy 0.406759 Eh
Thermal correction to Enthalpy 0.407703 Eh
Thermal correction to Gibbs Free Energy 0.324204 Eh
Sum of electronic and zero-point Energies -1548.197493 Eh
Sum of electronic and thermal Energies -1548.172703 Eh
Sum of electronic and thermal Enthalpies -1548.171759 Eh
Sum of electronic and thermal Free Energies -1548.255258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4219 1.5633 -1.9131 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5147 -157.5115 -158.3437 9.4726 13.7807 1.6339

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