GENERAL INFO

Title: 000064436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -852.721094376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 -0.0850 0.0987 0.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5825 -128.6012 -133.3503 -0.4026 -1.6997 -1.5075

JOB |

Energies

Energy Value Units
SCF Done: -852.720889305 Eh
Zero-point correction 0.500856 Eh
Thermal correction to Energy 0.520434 Eh
Thermal correction to Enthalpy 0.521379 Eh
Thermal correction to Gibbs Free Energy 0.453055 Eh
Sum of electronic and zero-point Energies -852.220034 Eh
Sum of electronic and thermal Energies -852.200455 Eh
Sum of electronic and thermal Enthalpies -852.199511 Eh
Sum of electronic and thermal Free Energies -852.267834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 -0.0968 -0.0918 0.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4514 -128.3201 -133.6684 0.1950 -1.6651 0.9112

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