GENERAL INFO

Title: 000265368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -598.975397909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 -3.2244 -1.9632 3.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2799 -92.8268 -85.8806 -1.2226 -0.6767 -3.7278

JOB |

Energies

Energy Value Units
SCF Done: -598.975325377 Eh
Zero-point correction 0.306637 Eh
Thermal correction to Energy 0.321776 Eh
Thermal correction to Enthalpy 0.322720 Eh
Thermal correction to Gibbs Free Energy 0.265713 Eh
Sum of electronic and zero-point Energies -598.668688 Eh
Sum of electronic and thermal Energies -598.653550 Eh
Sum of electronic and thermal Enthalpies -598.652606 Eh
Sum of electronic and thermal Free Energies -598.709613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 -2.8531 2.4833 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2284 -91.5855 -87.4594 0.8760 -0.6820 4.8340

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