GENERAL INFO

Title: 000100139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.777171907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -2.7617 -1.0969 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2633 -85.0292 -80.6523 -6.9643 -3.9751 -5.0300

JOB |

Energies

Energy Value Units
SCF Done: -559.777180081 Eh
Zero-point correction 0.284265 Eh
Thermal correction to Energy 0.296582 Eh
Thermal correction to Enthalpy 0.297526 Eh
Thermal correction to Gibbs Free Energy 0.245738 Eh
Sum of electronic and zero-point Energies -559.492915 Eh
Sum of electronic and thermal Energies -559.480598 Eh
Sum of electronic and thermal Enthalpies -559.479654 Eh
Sum of electronic and thermal Free Energies -559.531443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -2.7728 0.9627 3.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6943 -85.3161 -80.0815 7.3525 -3.8431 4.5991

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