GENERAL INFO

Title: 000222914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132268
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: -443.212621206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8902 -0.6133 -1.6076 3.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8293 -62.5618 -61.0588 -4.3486 -8.6863 -1.4259

JOB |

Energies

Energy Value Units
SCF Done: -443.212618931 Eh
Zero-point correction 0.219702 Eh
Thermal correction to Energy 0.230173 Eh
Thermal correction to Enthalpy 0.231118 Eh
Thermal correction to Gibbs Free Energy 0.182886 Eh
Sum of electronic and zero-point Energies -442.992917 Eh
Sum of electronic and thermal Energies -442.982445 Eh
Sum of electronic and thermal Enthalpies -442.981501 Eh
Sum of electronic and thermal Free Energies -443.029732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9000 -0.6590 1.5713 3.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1576 -62.8126 -60.6729 4.4509 -8.5440 1.7800

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