GENERAL INFO

Title: 000268139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164627
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: -443.218157411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1960 -1.4337 0.7330 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0366 -62.1510 -59.9358 -5.8706 2.6467 0.7715

JOB |

Energies

Energy Value Units
SCF Done: -443.218097788 Eh
Zero-point correction 0.222182 Eh
Thermal correction to Energy 0.231324 Eh
Thermal correction to Enthalpy 0.232268 Eh
Thermal correction to Gibbs Free Energy 0.188916 Eh
Sum of electronic and zero-point Energies -442.995916 Eh
Sum of electronic and thermal Energies -442.986774 Eh
Sum of electronic and thermal Enthalpies -442.985830 Eh
Sum of electronic and thermal Free Energies -443.029182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0573 -1.8318 0.3236 3.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0392 -63.5334 -59.6018 -6.6060 1.1610 0.1345

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