GENERAL INFO

Title: 000259460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160222
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: -636.150865722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 -1.9704 -1.3572 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5812 -88.1906 -87.5083 5.0482 -0.8834 -2.8694

JOB |

Energies

Energy Value Units
SCF Done: -636.150884188 Eh
Zero-point correction 0.308118 Eh
Thermal correction to Energy 0.324490 Eh
Thermal correction to Enthalpy 0.325434 Eh
Thermal correction to Gibbs Free Energy 0.261011 Eh
Sum of electronic and zero-point Energies -635.842766 Eh
Sum of electronic and thermal Energies -635.826394 Eh
Sum of electronic and thermal Enthalpies -635.825450 Eh
Sum of electronic and thermal Free Energies -635.889873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -1.5292 1.7400 2.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7672 -88.2132 -88.1099 -0.7579 -4.5660 3.1588

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