GENERAL INFO

Title: 000071267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 1
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: -807.740837233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 2.0728 3.1448 3.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9166 -105.9038 -119.6804 0.6693 -2.6569 1.2369

JOB |

Energies

Energy Value Units
SCF Done: -807.740734121 Eh
Zero-point correction 0.370612 Eh
Thermal correction to Energy 0.389146 Eh
Thermal correction to Enthalpy 0.390090 Eh
Thermal correction to Gibbs Free Energy 0.323442 Eh
Sum of electronic and zero-point Energies -807.370122 Eh
Sum of electronic and thermal Energies -807.351589 Eh
Sum of electronic and thermal Enthalpies -807.350644 Eh
Sum of electronic and thermal Free Energies -807.417292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 2.4990 -2.8189 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6368 -105.7611 -120.0109 -0.7372 -1.9626 0.7319

Report data Creative Commons License
This HTML file Creative Commons License