GENERAL INFO

Title: 000201276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1
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: -1290.09837130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6709 -1.3723 -0.6753 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2251 -132.5711 -130.3841 -5.6476 -1.5158 1.7167

JOB |

Energies

Energy Value Units
SCF Done: -1290.09835780 Eh
Zero-point correction 0.388828 Eh
Thermal correction to Energy 0.409323 Eh
Thermal correction to Enthalpy 0.410267 Eh
Thermal correction to Gibbs Free Energy 0.336464 Eh
Sum of electronic and zero-point Energies -1289.709530 Eh
Sum of electronic and thermal Energies -1289.689035 Eh
Sum of electronic and thermal Enthalpies -1289.688091 Eh
Sum of electronic and thermal Free Energies -1289.761893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7854 -1.1842 -0.5582 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0144 -132.0230 -130.2802 -2.7348 0.5347 1.9835

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