GENERAL INFO

Title: 000168972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 2
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: -826.317916709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1891 -3.4882 -0.2089 4.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5277 -108.7578 -111.8107 2.9019 -8.0727 0.8712

JOB |

Energies

Energy Value Units
SCF Done: -826.317953067 Eh
Zero-point correction 0.341137 Eh
Thermal correction to Energy 0.356744 Eh
Thermal correction to Enthalpy 0.357688 Eh
Thermal correction to Gibbs Free Energy 0.300253 Eh
Sum of electronic and zero-point Energies -825.976816 Eh
Sum of electronic and thermal Energies -825.961209 Eh
Sum of electronic and thermal Enthalpies -825.960265 Eh
Sum of electronic and thermal Free Energies -826.017700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1024 -3.5458 -0.0859 4.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7873 -108.3739 -112.2424 2.3889 -8.0609 1.1654

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