GENERAL INFO

Title: 000263062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2
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: -847.935184278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 -2.5719 -0.2727 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3532 -122.5648 -121.3936 -0.2526 5.1405 0.5051

JOB |

Energies

Energy Value Units
SCF Done: -847.935099669 Eh
Zero-point correction 0.403733 Eh
Thermal correction to Energy 0.426356 Eh
Thermal correction to Enthalpy 0.427300 Eh
Thermal correction to Gibbs Free Energy 0.348754 Eh
Sum of electronic and zero-point Energies -847.531366 Eh
Sum of electronic and thermal Energies -847.508743 Eh
Sum of electronic and thermal Enthalpies -847.507799 Eh
Sum of electronic and thermal Free Energies -847.586346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -2.5524 -0.4215 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8782 -122.7235 -121.8389 -0.6597 3.5468 0.3781

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