GENERAL INFO

Title: 000294647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.549719322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -0.5039 3.5988 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8877 -68.1180 -74.3370 -1.5640 7.7221 -5.0806

JOB |

Energies

Energy Value Units
SCF Done: -520.549694345 Eh
Zero-point correction 0.253328 Eh
Thermal correction to Energy 0.266409 Eh
Thermal correction to Enthalpy 0.267354 Eh
Thermal correction to Gibbs Free Energy 0.213007 Eh
Sum of electronic and zero-point Energies -520.296366 Eh
Sum of electronic and thermal Energies -520.283285 Eh
Sum of electronic and thermal Enthalpies -520.282341 Eh
Sum of electronic and thermal Free Energies -520.336687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3734 0.7676 3.5673 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6123 -72.2000 -70.3061 1.0604 7.8961 -5.6553

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