GENERAL INFO

Title: 000220460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO
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: -794.069789828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 -0.9642 -0.6460 1.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5743 -107.9361 -119.9554 0.8152 1.4707 2.5751

JOB |

Energies

Energy Value Units
SCF Done: -794.069657353 Eh
Zero-point correction 0.421922 Eh
Thermal correction to Energy 0.444284 Eh
Thermal correction to Enthalpy 0.445228 Eh
Thermal correction to Gibbs Free Energy 0.371254 Eh
Sum of electronic and zero-point Energies -793.647735 Eh
Sum of electronic and thermal Energies -793.625374 Eh
Sum of electronic and thermal Enthalpies -793.624430 Eh
Sum of electronic and thermal Free Energies -793.698403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 1.0492 0.4850 1.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6752 -107.3304 -120.4323 -0.5908 -1.3301 0.6536

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