GENERAL INFO

Title: 000282171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.071062719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9839 0.7717 -1.8768 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2988 -58.8494 -67.3225 -2.7189 6.6976 2.7173

JOB |

Energies

Energy Value Units
SCF Done: -480.071063816 Eh
Zero-point correction 0.200404 Eh
Thermal correction to Energy 0.211765 Eh
Thermal correction to Enthalpy 0.212709 Eh
Thermal correction to Gibbs Free Energy 0.163748 Eh
Sum of electronic and zero-point Energies -479.870660 Eh
Sum of electronic and thermal Energies -479.859299 Eh
Sum of electronic and thermal Enthalpies -479.858355 Eh
Sum of electronic and thermal Free Energies -479.907316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9929 0.6266 1.9112 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3578 -58.6137 -67.6822 2.1352 7.0413 -2.3866

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