GENERAL INFO

Title: 000206946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO
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: -716.799763947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6001 2.9251 2.3849 3.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3710 -102.4589 -109.0953 -3.6202 -4.3534 -1.2509

JOB |

Energies

Energy Value Units
SCF Done: -716.799720498 Eh
Zero-point correction 0.394273 Eh
Thermal correction to Energy 0.413065 Eh
Thermal correction to Enthalpy 0.414009 Eh
Thermal correction to Gibbs Free Energy 0.346100 Eh
Sum of electronic and zero-point Energies -716.405447 Eh
Sum of electronic and thermal Energies -716.386656 Eh
Sum of electronic and thermal Enthalpies -716.385711 Eh
Sum of electronic and thermal Free Energies -716.453620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 3.0063 2.2833 3.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2378 -102.6512 -109.1594 -3.5545 -4.0164 -1.6016

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