GENERAL INFO

Title: 000202709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -861.803760577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1825 4.6141 0.8787 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3023 -124.8515 -121.6227 2.9221 -0.2110 -5.5875

JOB |

Energies

Energy Value Units
SCF Done: -861.803731537 Eh
Zero-point correction 0.363427 Eh
Thermal correction to Energy 0.383659 Eh
Thermal correction to Enthalpy 0.384603 Eh
Thermal correction to Gibbs Free Energy 0.313095 Eh
Sum of electronic and zero-point Energies -861.440304 Eh
Sum of electronic and thermal Energies -861.420072 Eh
Sum of electronic and thermal Enthalpies -861.419128 Eh
Sum of electronic and thermal Free Energies -861.490637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4626 4.0038 1.9026 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2857 -122.5297 -124.3372 3.1462 -0.9520 -5.9758

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