GENERAL INFO

Title: 000262594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168311
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: -443.211794183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3983 0.8310 -3.2496 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1931 -58.7331 -65.7856 1.9483 -6.2366 0.9205

JOB |

Energies

Energy Value Units
SCF Done: -443.211769034 Eh
Zero-point correction 0.218503 Eh
Thermal correction to Energy 0.229352 Eh
Thermal correction to Enthalpy 0.230296 Eh
Thermal correction to Gibbs Free Energy 0.182304 Eh
Sum of electronic and zero-point Energies -442.993267 Eh
Sum of electronic and thermal Energies -442.982417 Eh
Sum of electronic and thermal Enthalpies -442.981473 Eh
Sum of electronic and thermal Free Energies -443.029465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3762 -1.5120 -3.0046 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0566 -59.2304 -65.5457 3.0951 5.7249 -2.1864

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