GENERAL INFO

Title: 000240905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148300
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: -558.815619014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 1.4853 1.4575 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9527 -73.8613 -78.1990 -1.6203 -6.5277 -0.5119

JOB |

Energies

Energy Value Units
SCF Done: -558.815581894 Eh
Zero-point correction 0.271152 Eh
Thermal correction to Energy 0.286937 Eh
Thermal correction to Enthalpy 0.287881 Eh
Thermal correction to Gibbs Free Energy 0.224796 Eh
Sum of electronic and zero-point Energies -558.544429 Eh
Sum of electronic and thermal Energies -558.528645 Eh
Sum of electronic and thermal Enthalpies -558.527701 Eh
Sum of electronic and thermal Free Energies -558.590786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -0.8742 -1.8910 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5872 -74.1778 -78.4062 -0.8263 6.5126 0.7902

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