GENERAL INFO

Title: 000145489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -905.562991716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 -2.0131 -0.1048 2.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7984 -128.4330 -136.8921 0.1205 7.3851 0.8241

JOB |

Energies

Energy Value Units
SCF Done: -905.562882814 Eh
Zero-point correction 0.460057 Eh
Thermal correction to Energy 0.486461 Eh
Thermal correction to Enthalpy 0.487405 Eh
Thermal correction to Gibbs Free Energy 0.405423 Eh
Sum of electronic and zero-point Energies -905.102826 Eh
Sum of electronic and thermal Energies -905.076422 Eh
Sum of electronic and thermal Enthalpies -905.075477 Eh
Sum of electronic and thermal Free Energies -905.157460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 2.0171 0.0067 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8574 -128.4207 -137.8717 0.0021 -6.0020 0.0087

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