GENERAL INFO

Title: 000048300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.717671339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7096 -8.4775 1.6454 9.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2772 -74.2239 -123.4445 -1.8561 4.9157 8.7476

JOB |

Energies

Energy Value Units
SCF Done: -923.717640024 Eh
Zero-point correction 0.434997 Eh
Thermal correction to Energy 0.459614 Eh
Thermal correction to Enthalpy 0.460559 Eh
Thermal correction to Gibbs Free Energy 0.380657 Eh
Sum of electronic and zero-point Energies -923.282643 Eh
Sum of electronic and thermal Energies -923.258026 Eh
Sum of electronic and thermal Enthalpies -923.257081 Eh
Sum of electronic and thermal Free Energies -923.336983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5081 7.4703 2.7187 8.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8150 -75.1845 -124.6148 -0.3646 -5.6077 -3.1563

Report data Creative Commons License
This HTML file Creative Commons License