GENERAL INFO

Title: 000090875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -558.841438915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 2.3435 -1.6826 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9751 -79.8175 -74.4532 -3.9988 -5.4218 -3.6843

JOB |

Energies

Energy Value Units
SCF Done: -558.841426761 Eh
Zero-point correction 0.271449 Eh
Thermal correction to Energy 0.286222 Eh
Thermal correction to Enthalpy 0.287166 Eh
Thermal correction to Gibbs Free Energy 0.227949 Eh
Sum of electronic and zero-point Energies -558.569977 Eh
Sum of electronic and thermal Energies -558.555205 Eh
Sum of electronic and thermal Enthalpies -558.554261 Eh
Sum of electronic and thermal Free Energies -558.613477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 -0.2229 -2.8491 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9704 -79.2262 -75.3230 -6.6165 0.4987 4.2126

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