GENERAL INFO

Title: 000268311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.308000648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 -3.5432 -1.0940 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0950 -116.2668 -112.9199 5.8303 2.4976 -1.2025

JOB |

Energies

Energy Value Units
SCF Done: -751.308058864 Eh
Zero-point correction 0.333048 Eh
Thermal correction to Energy 0.351044 Eh
Thermal correction to Enthalpy 0.351988 Eh
Thermal correction to Gibbs Free Energy 0.286144 Eh
Sum of electronic and zero-point Energies -750.975011 Eh
Sum of electronic and thermal Energies -750.957015 Eh
Sum of electronic and thermal Enthalpies -750.956071 Eh
Sum of electronic and thermal Free Energies -751.021915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6799 3.4098 -1.2297 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1549 -115.8265 -113.0644 6.4494 -2.1946 1.3022

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