GENERAL INFO

Title: 000029824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -753.593554120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1867 0.6223 -0.5725 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9409 -108.0286 -107.8704 -5.9285 1.1594 0.2363

JOB |

Energies

Energy Value Units
SCF Done: -753.593429868 Eh
Zero-point correction 0.373772 Eh
Thermal correction to Energy 0.393702 Eh
Thermal correction to Enthalpy 0.394647 Eh
Thermal correction to Gibbs Free Energy 0.323665 Eh
Sum of electronic and zero-point Energies -753.219658 Eh
Sum of electronic and thermal Energies -753.199727 Eh
Sum of electronic and thermal Enthalpies -753.198783 Eh
Sum of electronic and thermal Free Energies -753.269765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 -0.9591 0.6018 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7432 -106.1461 -107.7798 6.5525 -1.3016 -0.0655

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