GENERAL INFO

Title: 000246802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151422
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: -558.854773606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 -1.8007 1.3035 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0299 -76.9940 -76.1326 2.6127 -0.3130 1.2194

JOB |

Energies

Energy Value Units
SCF Done: -558.854773077 Eh
Zero-point correction 0.270614 Eh
Thermal correction to Energy 0.286065 Eh
Thermal correction to Enthalpy 0.287009 Eh
Thermal correction to Gibbs Free Energy 0.227564 Eh
Sum of electronic and zero-point Energies -558.584160 Eh
Sum of electronic and thermal Energies -558.568708 Eh
Sum of electronic and thermal Enthalpies -558.567764 Eh
Sum of electronic and thermal Free Energies -558.627209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6874 0.2867 2.1931 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8437 -75.3734 -78.1003 1.3358 1.9524 -0.3735

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