GENERAL INFO

Title: 000274445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.187900025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5365 -0.8847 -1.1745 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7218 -58.6756 -63.2000 0.8671 -2.1736 -1.3618

JOB |

Energies

Energy Value Units
SCF Done: -443.187918298 Eh
Zero-point correction 0.213922 Eh
Thermal correction to Energy 0.226896 Eh
Thermal correction to Enthalpy 0.227840 Eh
Thermal correction to Gibbs Free Energy 0.176635 Eh
Sum of electronic and zero-point Energies -442.973997 Eh
Sum of electronic and thermal Energies -442.961022 Eh
Sum of electronic and thermal Enthalpies -442.960078 Eh
Sum of electronic and thermal Free Energies -443.011283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 0.2713 1.1366 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9234 -59.4524 -63.1522 -0.9186 2.6334 -0.5657

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