GENERAL INFO

Title: 000250472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.896085928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1519 -1.3884 3.3382 3.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2981 -84.4472 -91.3975 -1.5299 2.2602 1.9518

JOB |

Energies

Energy Value Units
SCF Done: -634.896145674 Eh
Zero-point correction 0.283597 Eh
Thermal correction to Energy 0.298280 Eh
Thermal correction to Enthalpy 0.299224 Eh
Thermal correction to Gibbs Free Energy 0.240944 Eh
Sum of electronic and zero-point Energies -634.612549 Eh
Sum of electronic and thermal Energies -634.597865 Eh
Sum of electronic and thermal Enthalpies -634.596921 Eh
Sum of electronic and thermal Free Energies -634.655202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 1.7523 -3.1547 3.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4012 -86.6115 -89.1830 -0.3070 2.5303 3.7173

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