GENERAL INFO

Title: 000040358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.592575054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 0.6841 0.1474 0.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7864 -107.9900 -114.4781 4.4355 1.4168 -2.7467

JOB |

Energies

Energy Value Units
SCF Done: -843.592588895 Eh
Zero-point correction 0.346846 Eh
Thermal correction to Energy 0.365110 Eh
Thermal correction to Enthalpy 0.366054 Eh
Thermal correction to Gibbs Free Energy 0.298654 Eh
Sum of electronic and zero-point Energies -843.245743 Eh
Sum of electronic and thermal Energies -843.227479 Eh
Sum of electronic and thermal Enthalpies -843.226535 Eh
Sum of electronic and thermal Free Energies -843.293935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 0.6756 -0.1780 0.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9145 -107.7597 -114.7701 -4.2105 1.5523 2.4406

Report data Creative Commons License
This HTML file Creative Commons License