GENERAL INFO

Title: 000232663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138941
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: -636.154526537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3828 -2.0811 -0.2711 2.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9634 -89.7637 -85.2192 0.2673 -2.2051 -0.4945

JOB |

Energies

Energy Value Units
SCF Done: -636.154528352 Eh
Zero-point correction 0.309048 Eh
Thermal correction to Energy 0.324838 Eh
Thermal correction to Enthalpy 0.325782 Eh
Thermal correction to Gibbs Free Energy 0.263512 Eh
Sum of electronic and zero-point Energies -635.845480 Eh
Sum of electronic and thermal Energies -635.829690 Eh
Sum of electronic and thermal Enthalpies -635.828746 Eh
Sum of electronic and thermal Free Energies -635.891016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4416 -1.9120 0.7640 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7418 -89.6600 -85.7717 -1.3013 -2.2654 1.8437

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