GENERAL INFO

Title: 000244891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.615518366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 0.3846 2.1256 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6998 -104.2317 -116.5755 0.2544 -4.7479 -1.8077

JOB |

Energies

Energy Value Units
SCF Done: -753.615493524 Eh
Zero-point correction 0.373395 Eh
Thermal correction to Energy 0.393744 Eh
Thermal correction to Enthalpy 0.394689 Eh
Thermal correction to Gibbs Free Energy 0.324360 Eh
Sum of electronic and zero-point Energies -753.242098 Eh
Sum of electronic and thermal Energies -753.221749 Eh
Sum of electronic and thermal Enthalpies -753.220805 Eh
Sum of electronic and thermal Free Energies -753.291133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 0.6856 2.0511 2.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4727 -105.0177 -115.8753 -0.6902 -3.3745 -4.1400

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