GENERAL INFO

Title: 000057851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1252.03337353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5008 1.9796 0.4804 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5923 -130.5086 -133.8183 -4.8182 1.6185 4.1546

JOB |

Energies

Energy Value Units
SCF Done: -1252.03333903 Eh
Zero-point correction 0.379610 Eh
Thermal correction to Energy 0.400095 Eh
Thermal correction to Enthalpy 0.401040 Eh
Thermal correction to Gibbs Free Energy 0.328403 Eh
Sum of electronic and zero-point Energies -1251.653729 Eh
Sum of electronic and thermal Energies -1251.633244 Eh
Sum of electronic and thermal Enthalpies -1251.632299 Eh
Sum of electronic and thermal Free Energies -1251.704936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 -2.2258 -0.2889 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2854 -127.9278 -134.7216 5.2061 -2.3434 3.7059

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