GENERAL INFO

Title: 000003042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -948.936790312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9633 0.9553 2.2904 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6734 -135.8715 -143.9430 -0.5522 1.5294 -2.2479

JOB |

Energies

Energy Value Units
SCF Done: -948.936711458 Eh
Zero-point correction 0.511405 Eh
Thermal correction to Energy 0.535970 Eh
Thermal correction to Enthalpy 0.536914 Eh
Thermal correction to Gibbs Free Energy 0.455078 Eh
Sum of electronic and zero-point Energies -948.425307 Eh
Sum of electronic and thermal Energies -948.400742 Eh
Sum of electronic and thermal Enthalpies -948.399798 Eh
Sum of electronic and thermal Free Energies -948.481633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9615 -0.9659 2.2866 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7543 -135.8919 -144.1504 -0.3623 -1.1911 2.2118

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