GENERAL INFO

Title: 000297308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.794438109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 0.4208 0.2282 0.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9862 -75.5492 -72.4406 0.4627 -0.6754 -3.5928

JOB |

Energies

Energy Value Units
SCF Done: -558.794397482 Eh
Zero-point correction 0.271789 Eh
Thermal correction to Energy 0.286616 Eh
Thermal correction to Enthalpy 0.287560 Eh
Thermal correction to Gibbs Free Energy 0.228025 Eh
Sum of electronic and zero-point Energies -558.522608 Eh
Sum of electronic and thermal Energies -558.507782 Eh
Sum of electronic and thermal Enthalpies -558.506838 Eh
Sum of electronic and thermal Free Energies -558.566372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 0.3190 0.3316 0.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8116 -73.7912 -74.3562 -0.3001 -1.0882 -3.6946

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