GENERAL INFO

Title: 000002801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 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: -1306.11536891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 0.3241 1.7750 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2865 -141.6637 -128.9549 3.3797 6.1861 -1.8263

JOB |

Energies

Energy Value Units
SCF Done: -1306.11535348 Eh
Zero-point correction 0.375275 Eh
Thermal correction to Energy 0.395292 Eh
Thermal correction to Enthalpy 0.396236 Eh
Thermal correction to Gibbs Free Energy 0.326040 Eh
Sum of electronic and zero-point Energies -1305.740079 Eh
Sum of electronic and thermal Energies -1305.720062 Eh
Sum of electronic and thermal Enthalpies -1305.719117 Eh
Sum of electronic and thermal Free Energies -1305.789314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8913 0.6874 1.4770 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1036 -142.5852 -127.6335 3.9857 3.7776 -1.1135

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