GENERAL INFO

Title: 000249213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153502
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: -636.123579918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7317 -1.0899 1.4997 1.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4699 -86.6816 -88.2591 -0.5295 -2.5389 2.1585

JOB |

Energies

Energy Value Units
SCF Done: -636.123590134 Eh
Zero-point correction 0.307842 Eh
Thermal correction to Energy 0.323612 Eh
Thermal correction to Enthalpy 0.324556 Eh
Thermal correction to Gibbs Free Energy 0.262373 Eh
Sum of electronic and zero-point Energies -635.815749 Eh
Sum of electronic and thermal Energies -635.799978 Eh
Sum of electronic and thermal Enthalpies -635.799034 Eh
Sum of electronic and thermal Free Energies -635.861218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -0.7893 -1.6740 1.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5391 -86.0129 -89.2391 0.5552 -2.5560 -1.7087

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