GENERAL INFO

Title: 000277589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173359
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: -483.656461645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9103 1.3339 -1.9160 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2888 -71.0352 -67.8610 3.8808 -8.0381 3.3910

JOB |

Energies

Energy Value Units
SCF Done: -483.656417831 Eh
Zero-point correction 0.269728 Eh
Thermal correction to Energy 0.282938 Eh
Thermal correction to Enthalpy 0.283882 Eh
Thermal correction to Gibbs Free Energy 0.228643 Eh
Sum of electronic and zero-point Energies -483.386689 Eh
Sum of electronic and thermal Energies -483.373480 Eh
Sum of electronic and thermal Enthalpies -483.372536 Eh
Sum of electronic and thermal Free Energies -483.427774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 1.8315 1.3872 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5787 -72.5790 -65.7009 -5.9922 -5.9857 -1.6769

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