GENERAL INFO

Title: 000064232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 1
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: -848.209942287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6616 3.6455 0.2077 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1983 -123.9914 -122.0201 -2.4435 -3.3082 -1.3627

JOB |

Energies

Energy Value Units
SCF Done: -848.209874718 Eh
Zero-point correction 0.427425 Eh
Thermal correction to Energy 0.445858 Eh
Thermal correction to Enthalpy 0.446803 Eh
Thermal correction to Gibbs Free Energy 0.378604 Eh
Sum of electronic and zero-point Energies -847.782450 Eh
Sum of electronic and thermal Energies -847.764016 Eh
Sum of electronic and thermal Enthalpies -847.763072 Eh
Sum of electronic and thermal Free Energies -847.831271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 3.5196 0.9970 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0115 -123.2484 -122.7481 -1.3378 -3.5543 -1.6417

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