GENERAL INFO

Title: 000208493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.173470896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3259 2.1911 0.1262 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2943 -130.6342 -124.4949 2.6054 -3.3206 2.4958

JOB |

Energies

Energy Value Units
SCF Done: -943.173415128 Eh
Zero-point correction 0.407883 Eh
Thermal correction to Energy 0.431676 Eh
Thermal correction to Enthalpy 0.432620 Eh
Thermal correction to Gibbs Free Energy 0.351593 Eh
Sum of electronic and zero-point Energies -942.765532 Eh
Sum of electronic and thermal Energies -942.741739 Eh
Sum of electronic and thermal Enthalpies -942.740795 Eh
Sum of electronic and thermal Free Energies -942.821822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5065 0.8352 1.6995 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9866 -123.5012 -130.4786 3.6227 -3.8537 -2.6918

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