GENERAL INFO

Title: 000226901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143640
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: -518.158729608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 1.5012 -3.5224 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0471 -66.6063 -77.2523 3.9598 -5.8188 1.1162

JOB |

Energies

Energy Value Units
SCF Done: -518.158734392 Eh
Zero-point correction 0.206886 Eh
Thermal correction to Energy 0.219335 Eh
Thermal correction to Enthalpy 0.220279 Eh
Thermal correction to Gibbs Free Energy 0.168136 Eh
Sum of electronic and zero-point Energies -517.951849 Eh
Sum of electronic and thermal Energies -517.939400 Eh
Sum of electronic and thermal Enthalpies -517.938456 Eh
Sum of electronic and thermal Free Energies -517.990599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3729 -2.6231 2.7658 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0716 -69.2101 -76.0767 -4.6778 2.9768 4.9162

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