GENERAL INFO

Title: 000287542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184794
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: -558.791682510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 0.5001 -1.1263 1.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9659 -70.6416 -78.8546 -1.0580 4.4639 -1.7952

JOB |

Energies

Energy Value Units
SCF Done: -558.791655916 Eh
Zero-point correction 0.271971 Eh
Thermal correction to Energy 0.286148 Eh
Thermal correction to Enthalpy 0.287093 Eh
Thermal correction to Gibbs Free Energy 0.231561 Eh
Sum of electronic and zero-point Energies -558.519685 Eh
Sum of electronic and thermal Energies -558.505507 Eh
Sum of electronic and thermal Enthalpies -558.504563 Eh
Sum of electronic and thermal Free Energies -558.560095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 -0.5324 -1.1237 1.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9047 -70.7789 -78.8866 -1.0367 -4.6202 1.5031

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