GENERAL INFO

Title: 000215422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.375027373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1778 -1.3097 1.8729 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9320 -62.1431 -68.6919 -1.6569 5.8065 0.0367

JOB |

Energies

Energy Value Units
SCF Done: -560.375008912 Eh
Zero-point correction 0.309171 Eh
Thermal correction to Energy 0.324564 Eh
Thermal correction to Enthalpy 0.325508 Eh
Thermal correction to Gibbs Free Energy 0.267496 Eh
Sum of electronic and zero-point Energies -560.065838 Eh
Sum of electronic and thermal Energies -560.050445 Eh
Sum of electronic and thermal Enthalpies -560.049501 Eh
Sum of electronic and thermal Free Energies -560.107513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7653 -1.1366 -1.9585 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5526 -61.8481 -69.5542 2.9569 3.5450 0.5175

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