GENERAL INFO

Title: 000242303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2
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: -850.343328114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.3778 0.0278 3.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5305 -124.0179 -131.7587 0.0703 3.1959 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -850.343323826 Eh
Zero-point correction 0.448998 Eh
Thermal correction to Energy 0.472657 Eh
Thermal correction to Enthalpy 0.473601 Eh
Thermal correction to Gibbs Free Energy 0.393343 Eh
Sum of electronic and zero-point Energies -849.894326 Eh
Sum of electronic and thermal Energies -849.870667 Eh
Sum of electronic and thermal Enthalpies -849.869723 Eh
Sum of electronic and thermal Free Energies -849.949981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 3.3779 0.0038 3.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5495 -124.5010 -131.7397 -0.0145 -3.1522 -0.0167

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