GENERAL INFO

Title: 000188381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -521.685318725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0284 2.2338 1.9743 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7904 -76.5578 -76.0463 6.9750 6.4034 -2.2316

JOB |

Energies

Energy Value Units
SCF Done: -521.685314019 Eh
Zero-point correction 0.272689 Eh
Thermal correction to Energy 0.286721 Eh
Thermal correction to Enthalpy 0.287665 Eh
Thermal correction to Gibbs Free Energy 0.233055 Eh
Sum of electronic and zero-point Energies -521.412625 Eh
Sum of electronic and thermal Energies -521.398593 Eh
Sum of electronic and thermal Enthalpies -521.397649 Eh
Sum of electronic and thermal Free Energies -521.452259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9466 2.0846 2.2437 4.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4208 -76.4349 -76.8937 6.4228 7.2581 -2.5995

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