GENERAL INFO

Title: 000247476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149958
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: -518.151525918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5922 -1.4439 -0.3293 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4679 -71.6410 -73.0077 -6.1049 0.0745 -0.8137

JOB |

Energies

Energy Value Units
SCF Done: -518.151520049 Eh
Zero-point correction 0.205544 Eh
Thermal correction to Energy 0.217332 Eh
Thermal correction to Enthalpy 0.218276 Eh
Thermal correction to Gibbs Free Energy 0.167153 Eh
Sum of electronic and zero-point Energies -517.945976 Eh
Sum of electronic and thermal Energies -517.934188 Eh
Sum of electronic and thermal Enthalpies -517.933244 Eh
Sum of electronic and thermal Free Energies -517.984367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6341 -1.3620 0.1893 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0353 -71.5470 -72.9680 6.3881 0.0269 0.6600

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