GENERAL INFO

Title: 000190793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1857.66576303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8960 3.8545 -1.5907 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5129 -160.7982 -160.2444 14.1140 -7.3346 1.3556

JOB |

Energies

Energy Value Units
SCF Done: -1857.66569720 Eh
Zero-point correction 0.364258 Eh
Thermal correction to Energy 0.387965 Eh
Thermal correction to Enthalpy 0.388909 Eh
Thermal correction to Gibbs Free Energy 0.309022 Eh
Sum of electronic and zero-point Energies -1857.301439 Eh
Sum of electronic and thermal Energies -1857.277732 Eh
Sum of electronic and thermal Enthalpies -1857.276788 Eh
Sum of electronic and thermal Free Energies -1857.356675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2913 -3.4882 -0.6374 7.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0501 -163.0248 -159.1228 19.5999 2.1277 0.4254

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