GENERAL INFO

Title: 000222023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130258
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: -518.171237083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8483 0.0980 -3.3851 3.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7587 -65.3854 -75.8825 -0.5397 -8.9928 0.6449

JOB |

Energies

Energy Value Units
SCF Done: -518.171211226 Eh
Zero-point correction 0.207805 Eh
Thermal correction to Energy 0.219059 Eh
Thermal correction to Enthalpy 0.220003 Eh
Thermal correction to Gibbs Free Energy 0.169445 Eh
Sum of electronic and zero-point Energies -517.963407 Eh
Sum of electronic and thermal Energies -517.952152 Eh
Sum of electronic and thermal Enthalpies -517.951208 Eh
Sum of electronic and thermal Free Energies -518.001766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9737 -0.3381 3.2978 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9545 -65.5271 -75.2929 1.8438 -8.6505 0.7598

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