GENERAL INFO

Title: 000297714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32N2O2
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: -1001.84580827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9440 -1.6907 5.3175 6.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0366 -141.9380 -141.1010 -10.2581 0.1657 3.8604

JOB |

Energies

Energy Value Units
SCF Done: -1001.84565573 Eh
Zero-point correction 0.478492 Eh
Thermal correction to Energy 0.504177 Eh
Thermal correction to Enthalpy 0.505121 Eh
Thermal correction to Gibbs Free Energy 0.421059 Eh
Sum of electronic and zero-point Energies -1001.367164 Eh
Sum of electronic and thermal Energies -1001.341479 Eh
Sum of electronic and thermal Enthalpies -1001.340535 Eh
Sum of electronic and thermal Free Energies -1001.424596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7326 2.0838 -5.3309 6.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5321 -140.7213 -140.9747 9.4523 0.2854 4.1753

Report data Creative Commons License
This HTML file Creative Commons License