GENERAL INFO

Title: 000274751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.304610409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1925 4.7007 1.6060 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3582 -105.2196 -99.8780 0.0666 -2.4735 -7.2280

JOB |

Energies

Energy Value Units
SCF Done: -750.304711529 Eh
Zero-point correction 0.322133 Eh
Thermal correction to Energy 0.340640 Eh
Thermal correction to Enthalpy 0.341585 Eh
Thermal correction to Gibbs Free Energy 0.276161 Eh
Sum of electronic and zero-point Energies -749.982579 Eh
Sum of electronic and thermal Energies -749.964071 Eh
Sum of electronic and thermal Enthalpies -749.963127 Eh
Sum of electronic and thermal Free Energies -750.028550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 4.8460 -1.1023 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5129 -107.4431 -98.1815 0.9694 -2.5598 6.4115

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