GENERAL INFO

Title: 000045998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.512302945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1093 -3.3418 1.1503 13.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7172 -108.9094 -120.8958 9.3480 3.1662 -0.4862

JOB |

Energies

Energy Value Units
SCF Done: -922.512325872 Eh
Zero-point correction 0.418034 Eh
Thermal correction to Energy 0.439780 Eh
Thermal correction to Enthalpy 0.440724 Eh
Thermal correction to Gibbs Free Energy 0.366856 Eh
Sum of electronic and zero-point Energies -922.094292 Eh
Sum of electronic and thermal Energies -922.072546 Eh
Sum of electronic and thermal Enthalpies -922.071602 Eh
Sum of electronic and thermal Free Energies -922.145470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0336 -3.5849 -0.2068 13.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
1.4658 -109.4327 -120.4451 -6.8503 3.6447 -2.7455

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