GENERAL INFO

Title: 000232003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139541
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: -794.075309709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 -1.5855 -0.7453 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9114 -109.6206 -122.2900 -0.0085 1.9413 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -794.075316119 Eh
Zero-point correction 0.423245 Eh
Thermal correction to Energy 0.446145 Eh
Thermal correction to Enthalpy 0.447089 Eh
Thermal correction to Gibbs Free Energy 0.368542 Eh
Sum of electronic and zero-point Energies -793.652071 Eh
Sum of electronic and thermal Energies -793.629171 Eh
Sum of electronic and thermal Enthalpies -793.628227 Eh
Sum of electronic and thermal Free Energies -793.706774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7829 -1.6092 0.6729 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0593 -109.5099 -122.4141 0.1133 1.6709 0.3271

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