GENERAL INFO

Title: 000277197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.120417166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6678 -0.7946 0.8154 1.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1872 -71.6449 -72.3370 3.8369 -1.3919 1.9727

JOB |

Energies

Energy Value Units
SCF Done: -518.120449710 Eh
Zero-point correction 0.206372 Eh
Thermal correction to Energy 0.218601 Eh
Thermal correction to Enthalpy 0.219545 Eh
Thermal correction to Gibbs Free Energy 0.167411 Eh
Sum of electronic and zero-point Energies -517.914078 Eh
Sum of electronic and thermal Energies -517.901849 Eh
Sum of electronic and thermal Enthalpies -517.900904 Eh
Sum of electronic and thermal Free Energies -517.953039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7047 0.5501 0.9708 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6510 -71.1069 -73.3903 3.0569 2.1466 -1.8418

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