GENERAL INFO

Title: 000224405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131066
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: -636.138359146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -0.7015 -1.1725 1.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1299 -81.1127 -91.2934 -4.7257 -4.1299 1.8850

JOB |

Energies

Energy Value Units
SCF Done: -636.138316287 Eh
Zero-point correction 0.308178 Eh
Thermal correction to Energy 0.323947 Eh
Thermal correction to Enthalpy 0.324891 Eh
Thermal correction to Gibbs Free Energy 0.262835 Eh
Sum of electronic and zero-point Energies -635.830138 Eh
Sum of electronic and thermal Energies -635.814369 Eh
Sum of electronic and thermal Enthalpies -635.813425 Eh
Sum of electronic and thermal Free Energies -635.875481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 -1.2211 -0.5957 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8895 -82.0852 -90.2532 -6.3577 -1.1388 -3.0839

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