GENERAL INFO

Title: 000056993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -855.093408164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3245 -0.6203 -0.4054 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1934 -133.4859 -135.7485 2.2468 3.6341 0.1140

JOB |

Energies

Energy Value Units
SCF Done: -855.093426648 Eh
Zero-point correction 0.539579 Eh
Thermal correction to Energy 0.563752 Eh
Thermal correction to Enthalpy 0.564696 Eh
Thermal correction to Gibbs Free Energy 0.485049 Eh
Sum of electronic and zero-point Energies -854.553847 Eh
Sum of electronic and thermal Energies -854.529675 Eh
Sum of electronic and thermal Enthalpies -854.528731 Eh
Sum of electronic and thermal Free Energies -854.608377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -0.6053 0.4266 0.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1986 -133.5245 -135.7224 -2.0936 3.7199 -0.1803

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