GENERAL INFO

Title: 000228661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.180002732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0996 -3.3118 2.0402 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1887 -106.3061 -94.4381 3.6540 -6.7615 -0.6612

JOB |

Energies

Energy Value Units
SCF Done: -675.179991179 Eh
Zero-point correction 0.319221 Eh
Thermal correction to Energy 0.337078 Eh
Thermal correction to Enthalpy 0.338022 Eh
Thermal correction to Gibbs Free Energy 0.270235 Eh
Sum of electronic and zero-point Energies -674.860771 Eh
Sum of electronic and thermal Energies -674.842914 Eh
Sum of electronic and thermal Enthalpies -674.841969 Eh
Sum of electronic and thermal Free Energies -674.909756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 3.4056 1.8915 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0699 -106.9268 -94.4232 3.5714 6.5714 0.9348

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