GENERAL INFO

Title: 000224403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131068
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: -636.137590053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2560 0.3198 -0.8500 0.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2085 -85.5276 -88.4089 -0.3666 -3.8754 -3.7550

JOB |

Energies

Energy Value Units
SCF Done: -636.137696426 Eh
Zero-point correction 0.308434 Eh
Thermal correction to Energy 0.324066 Eh
Thermal correction to Enthalpy 0.325010 Eh
Thermal correction to Gibbs Free Energy 0.264283 Eh
Sum of electronic and zero-point Energies -635.829263 Eh
Sum of electronic and thermal Energies -635.813630 Eh
Sum of electronic and thermal Enthalpies -635.812686 Eh
Sum of electronic and thermal Free Energies -635.873414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 0.3087 0.8484 0.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9467 -85.2517 -89.0276 0.0773 -3.2517 4.2576

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