GENERAL INFO

Title: 000259064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.149188980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 2.1917 -1.6141 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4300 -88.2434 -86.9443 -5.0252 -1.0321 7.1988

JOB |

Energies

Energy Value Units
SCF Done: -636.149141868 Eh
Zero-point correction 0.308358 Eh
Thermal correction to Energy 0.324398 Eh
Thermal correction to Enthalpy 0.325342 Eh
Thermal correction to Gibbs Free Energy 0.263993 Eh
Sum of electronic and zero-point Energies -635.840784 Eh
Sum of electronic and thermal Energies -635.824744 Eh
Sum of electronic and thermal Enthalpies -635.823800 Eh
Sum of electronic and thermal Free Energies -635.885149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -1.9440 -1.7945 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4787 -82.9253 -88.2022 -4.9463 -2.1949 -6.9277

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