GENERAL INFO

Title: 000180647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1894.52534702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5238 -3.4697 4.4132 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3588 -176.2893 -157.6070 2.9427 -4.0300 2.5922

JOB |

Energies

Energy Value Units
SCF Done: -1894.52535777 Eh
Zero-point correction 0.349135 Eh
Thermal correction to Energy 0.372557 Eh
Thermal correction to Enthalpy 0.373502 Eh
Thermal correction to Gibbs Free Energy 0.291991 Eh
Sum of electronic and zero-point Energies -1894.176223 Eh
Sum of electronic and thermal Energies -1894.152800 Eh
Sum of electronic and thermal Enthalpies -1894.151856 Eh
Sum of electronic and thermal Free Energies -1894.233367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5629 -4.6981 -3.0141 7.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4738 -177.7533 -157.8222 -5.3314 -4.4137 2.8637

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