GENERAL INFO

Title: 000237080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.235167905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 2.7802 -0.2075 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8373 -107.9495 -113.0163 0.9915 2.5824 -0.5736

JOB |

Energies

Energy Value Units
SCF Done: -751.235174586 Eh
Zero-point correction 0.332511 Eh
Thermal correction to Energy 0.349792 Eh
Thermal correction to Enthalpy 0.350737 Eh
Thermal correction to Gibbs Free Energy 0.285070 Eh
Sum of electronic and zero-point Energies -750.902663 Eh
Sum of electronic and thermal Energies -750.885382 Eh
Sum of electronic and thermal Enthalpies -750.884438 Eh
Sum of electronic and thermal Free Energies -750.950104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5764 2.7963 -0.2010 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0524 -108.0046 -113.0712 1.8198 2.2269 -0.5588

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