GENERAL INFO

Title: 000057564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.635130238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7482 1.7714 0.5528 2.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3909 -81.8477 -80.8933 -2.8684 -2.3498 2.4968

JOB |

Energies

Energy Value Units
SCF Done: -595.635119803 Eh
Zero-point correction 0.256432 Eh
Thermal correction to Energy 0.270256 Eh
Thermal correction to Enthalpy 0.271200 Eh
Thermal correction to Gibbs Free Energy 0.212253 Eh
Sum of electronic and zero-point Energies -595.378688 Eh
Sum of electronic and thermal Energies -595.364864 Eh
Sum of electronic and thermal Enthalpies -595.363920 Eh
Sum of electronic and thermal Free Energies -595.422867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7496 -1.5575 -1.0076 2.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5648 -82.8067 -79.4299 1.6960 3.5162 1.9625

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