GENERAL INFO

Title: 000278504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.663414134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3381 1.1959 0.9732 2.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8681 -70.3471 -69.3648 -0.8218 3.9533 1.0981

JOB |

Energies

Energy Value Units
SCF Done: -483.663418235 Eh
Zero-point correction 0.268389 Eh
Thermal correction to Energy 0.281666 Eh
Thermal correction to Enthalpy 0.282611 Eh
Thermal correction to Gibbs Free Energy 0.229096 Eh
Sum of electronic and zero-point Energies -483.395029 Eh
Sum of electronic and thermal Energies -483.381752 Eh
Sum of electronic and thermal Enthalpies -483.380808 Eh
Sum of electronic and thermal Free Energies -483.434323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3593 -1.1584 -0.9891 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8661 -70.3940 -69.3294 0.8795 -3.9416 1.1300

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