GENERAL INFO

Title: 000016395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.787296928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 -0.1722 -2.1215 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4589 -108.5878 -121.7291 -0.1081 6.2783 2.6320

JOB |

Energies

Energy Value Units
SCF Done: -828.787254983 Eh
Zero-point correction 0.376496 Eh
Thermal correction to Energy 0.397751 Eh
Thermal correction to Enthalpy 0.398695 Eh
Thermal correction to Gibbs Free Energy 0.324303 Eh
Sum of electronic and zero-point Energies -828.410759 Eh
Sum of electronic and thermal Energies -828.389504 Eh
Sum of electronic and thermal Enthalpies -828.388560 Eh
Sum of electronic and thermal Free Energies -828.462952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4236 -0.4625 2.0882 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7796 -108.0921 -122.2834 -0.9153 5.9792 -1.3014

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