GENERAL INFO

Title: 000285094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179416
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: -636.123445455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6686 0.4911 -0.6225 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3733 -83.8867 -93.3411 -0.8877 -0.9141 2.2386

JOB |

Energies

Energy Value Units
SCF Done: -636.123469513 Eh
Zero-point correction 0.306393 Eh
Thermal correction to Energy 0.322989 Eh
Thermal correction to Enthalpy 0.323933 Eh
Thermal correction to Gibbs Free Energy 0.259253 Eh
Sum of electronic and zero-point Energies -635.817076 Eh
Sum of electronic and thermal Energies -635.800481 Eh
Sum of electronic and thermal Enthalpies -635.799537 Eh
Sum of electronic and thermal Free Energies -635.864216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 0.6106 -0.4820 1.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4756 -85.3862 -91.8066 -0.9593 -0.8200 4.1992

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