GENERAL INFO

Title: 000243970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.498572626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7243 3.8905 0.0005 3.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6715 -71.7005 -68.3902 -5.3718 -0.0025 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -482.498569301 Eh
Zero-point correction 0.248377 Eh
Thermal correction to Energy 0.260340 Eh
Thermal correction to Enthalpy 0.261285 Eh
Thermal correction to Gibbs Free Energy 0.210690 Eh
Sum of electronic and zero-point Energies -482.250192 Eh
Sum of electronic and thermal Energies -482.238229 Eh
Sum of electronic and thermal Enthalpies -482.237285 Eh
Sum of electronic and thermal Free Energies -482.287879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 3.8787 0.0018 3.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5323 -72.0293 -68.3902 -5.1314 -0.0024 -0.0017

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