GENERAL INFO

Title: 000040212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25777
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: -943.170909597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3426 2.4762 -2.0659 3.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5242 -123.6926 -133.4145 -0.1702 -3.5408 5.1872

JOB |

Energies

Energy Value Units
SCF Done: -943.170844246 Eh
Zero-point correction 0.408034 Eh
Thermal correction to Energy 0.432805 Eh
Thermal correction to Enthalpy 0.433749 Eh
Thermal correction to Gibbs Free Energy 0.351962 Eh
Sum of electronic and zero-point Energies -942.762810 Eh
Sum of electronic and thermal Energies -942.738040 Eh
Sum of electronic and thermal Enthalpies -942.737095 Eh
Sum of electronic and thermal Free Energies -942.818883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7911 -2.2065 -2.0333 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3644 -123.2785 -133.4976 2.4043 5.0202 -4.5721

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