GENERAL INFO

Title: 000032122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1307.29954243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3497 3.4711 1.4099 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8914 -150.6076 -130.4782 -0.2163 3.6460 -2.8638

JOB |

Energies

Energy Value Units
SCF Done: -1307.29954328 Eh
Zero-point correction 0.395446 Eh
Thermal correction to Energy 0.418356 Eh
Thermal correction to Enthalpy 0.419300 Eh
Thermal correction to Gibbs Free Energy 0.339444 Eh
Sum of electronic and zero-point Energies -1306.904097 Eh
Sum of electronic and thermal Energies -1306.881188 Eh
Sum of electronic and thermal Enthalpies -1306.880243 Eh
Sum of electronic and thermal Free Energies -1306.960100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 -3.6570 -0.7328 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8546 -149.2105 -130.4211 -2.0345 -3.7483 1.5458

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