GENERAL INFO

Title: 000287363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.904601166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5348 -0.4444 -1.2802 2.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3664 -72.8060 -81.7475 -1.9618 -3.8107 2.2050

JOB |

Energies

Energy Value Units
SCF Done: -522.904542880 Eh
Zero-point correction 0.297357 Eh
Thermal correction to Energy 0.311994 Eh
Thermal correction to Enthalpy 0.312938 Eh
Thermal correction to Gibbs Free Energy 0.253907 Eh
Sum of electronic and zero-point Energies -522.607186 Eh
Sum of electronic and thermal Energies -522.592549 Eh
Sum of electronic and thermal Enthalpies -522.591605 Eh
Sum of electronic and thermal Free Energies -522.650636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4706 -0.5917 1.2965 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7104 -72.3079 -81.7851 2.3482 -3.9261 -2.1357

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