GENERAL INFO

Title: 000299442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.669150037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 -0.6321 0.3203 1.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5393 -107.7813 -118.1862 -3.3131 -1.2210 2.4910

JOB |

Energies

Energy Value Units
SCF Done: -791.669121873 Eh
Zero-point correction 0.376728 Eh
Thermal correction to Energy 0.398833 Eh
Thermal correction to Enthalpy 0.399777 Eh
Thermal correction to Gibbs Free Energy 0.322596 Eh
Sum of electronic and zero-point Energies -791.292394 Eh
Sum of electronic and thermal Energies -791.270289 Eh
Sum of electronic and thermal Enthalpies -791.269345 Eh
Sum of electronic and thermal Free Energies -791.346526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 0.5554 -0.4554 1.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1276 -107.6189 -118.6665 3.5556 -0.2978 0.9584

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