GENERAL INFO

Title: 000236388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136431
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: -751.261257394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3241 -0.0092 4.0005 4.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9292 -100.7593 -120.2919 1.4482 2.8208 -0.0773

JOB |

Energies

Energy Value Units
SCF Done: -751.261114623 Eh
Zero-point correction 0.334314 Eh
Thermal correction to Energy 0.350005 Eh
Thermal correction to Enthalpy 0.350949 Eh
Thermal correction to Gibbs Free Energy 0.289560 Eh
Sum of electronic and zero-point Energies -750.926801 Eh
Sum of electronic and thermal Energies -750.911109 Eh
Sum of electronic and thermal Enthalpies -750.910165 Eh
Sum of electronic and thermal Free Energies -750.971554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3306 0.7629 -3.9242 4.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4665 -101.4190 -119.6701 -0.7432 -3.8649 3.5405

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