GENERAL INFO

Title: 000257447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161847
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: -518.127049234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0016 2.0710 1.1785 2.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1830 -69.2239 -75.5497 2.6632 2.8321 -0.4724

JOB |

Energies

Energy Value Units
SCF Done: -518.127048060 Eh
Zero-point correction 0.207914 Eh
Thermal correction to Energy 0.219311 Eh
Thermal correction to Enthalpy 0.220255 Eh
Thermal correction to Gibbs Free Energy 0.170034 Eh
Sum of electronic and zero-point Energies -517.919134 Eh
Sum of electronic and thermal Energies -517.907737 Eh
Sum of electronic and thermal Enthalpies -517.906793 Eh
Sum of electronic and thermal Free Energies -517.957014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 -2.0797 1.1670 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3499 -69.3812 -75.6655 2.5084 -2.5583 0.6059

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