GENERAL INFO

Title: 000260712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.059325793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -0.9084 3.7138 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1419 -61.3407 -61.6870 2.8021 -10.0505 1.3984

JOB |

Energies

Energy Value Units
SCF Done: -442.059331267 Eh
Zero-point correction 0.200425 Eh
Thermal correction to Energy 0.209265 Eh
Thermal correction to Enthalpy 0.210209 Eh
Thermal correction to Gibbs Free Energy 0.166296 Eh
Sum of electronic and zero-point Energies -441.858906 Eh
Sum of electronic and thermal Energies -441.850066 Eh
Sum of electronic and thermal Enthalpies -441.849122 Eh
Sum of electronic and thermal Free Energies -441.893035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5204 3.6629 -1.0384 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9328 -60.5855 -60.7363 -10.2478 2.3538 0.1047

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