GENERAL INFO

Title: 000200297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -792.880682570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4344 0.4774 -1.5403 2.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3754 -116.1204 -113.1842 -0.1759 -2.5619 4.2974

JOB |

Energies

Energy Value Units
SCF Done: -792.880511078 Eh
Zero-point correction 0.403039 Eh
Thermal correction to Energy 0.423784 Eh
Thermal correction to Enthalpy 0.424728 Eh
Thermal correction to Gibbs Free Energy 0.353023 Eh
Sum of electronic and zero-point Energies -792.477472 Eh
Sum of electronic and thermal Energies -792.456727 Eh
Sum of electronic and thermal Enthalpies -792.455783 Eh
Sum of electronic and thermal Free Energies -792.527488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3258 -0.2230 1.7516 2.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2358 -115.9233 -114.3328 1.2024 4.0624 4.0848

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