GENERAL INFO

Title: 000042516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 3
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: -1858.81150187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7943 -2.5413 -1.7052 6.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0274 -174.7956 -154.8247 -2.9396 -1.9253 -0.8917

JOB |

Energies

Energy Value Units
SCF Done: -1858.81145908 Eh
Zero-point correction 0.385578 Eh
Thermal correction to Energy 0.409547 Eh
Thermal correction to Enthalpy 0.410491 Eh
Thermal correction to Gibbs Free Energy 0.329993 Eh
Sum of electronic and zero-point Energies -1858.425882 Eh
Sum of electronic and thermal Energies -1858.401912 Eh
Sum of electronic and thermal Enthalpies -1858.400968 Eh
Sum of electronic and thermal Free Energies -1858.481466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6851 -2.8945 1.4955 6.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8949 -174.2359 -154.7594 4.2059 -3.2743 0.8054

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