GENERAL INFO

Title: 000261471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO
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: -792.883554970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6119 -1.7353 0.7164 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4346 -117.3520 -117.3505 -1.4070 5.6918 3.5714

JOB |

Energies

Energy Value Units
SCF Done: -792.883463601 Eh
Zero-point correction 0.404143 Eh
Thermal correction to Energy 0.424470 Eh
Thermal correction to Enthalpy 0.425415 Eh
Thermal correction to Gibbs Free Energy 0.354569 Eh
Sum of electronic and zero-point Energies -792.479320 Eh
Sum of electronic and thermal Energies -792.458993 Eh
Sum of electronic and thermal Enthalpies -792.458049 Eh
Sum of electronic and thermal Free Energies -792.528895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 -1.8528 0.3515 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2021 -118.8802 -116.0809 -2.3264 4.9755 3.3374

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