GENERAL INFO

Title: 000108876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.500710437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6507 -3.5604 -0.3238 4.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6882 -73.5327 -68.0498 1.2861 -0.2734 -1.2804

JOB |

Energies

Energy Value Units
SCF Done: -482.500651175 Eh
Zero-point correction 0.247310 Eh
Thermal correction to Energy 0.259715 Eh
Thermal correction to Enthalpy 0.260659 Eh
Thermal correction to Gibbs Free Energy 0.208209 Eh
Sum of electronic and zero-point Energies -482.253342 Eh
Sum of electronic and thermal Energies -482.240936 Eh
Sum of electronic and thermal Enthalpies -482.239992 Eh
Sum of electronic and thermal Free Energies -482.292442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6238 -3.4789 0.9071 4.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4959 -73.2340 -68.6410 -1.1837 -0.1280 2.2909

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