GENERAL INFO

Title: 000026908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -850.303396829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7455 1.4888 -3.3913 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9555 -128.6722 -133.1337 2.2555 -9.7421 5.2282

JOB |

Energies

Energy Value Units
SCF Done: -850.303392831 Eh
Zero-point correction 0.444693 Eh
Thermal correction to Energy 0.469297 Eh
Thermal correction to Enthalpy 0.470241 Eh
Thermal correction to Gibbs Free Energy 0.390254 Eh
Sum of electronic and zero-point Energies -849.858700 Eh
Sum of electronic and thermal Energies -849.834096 Eh
Sum of electronic and thermal Enthalpies -849.833152 Eh
Sum of electronic and thermal Free Energies -849.913139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6244 1.5590 -3.4550 4.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4830 -128.9550 -133.9911 2.3742 -9.7232 5.9005

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