GENERAL INFO

Title: 000274645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.261343609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 2.6186 -3.0848 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9152 -71.7562 -75.7234 -4.4225 8.1512 0.3708

JOB |

Energies

Energy Value Units
SCF Done: -519.261368058 Eh
Zero-point correction 0.229291 Eh
Thermal correction to Energy 0.241466 Eh
Thermal correction to Enthalpy 0.242411 Eh
Thermal correction to Gibbs Free Energy 0.191617 Eh
Sum of electronic and zero-point Energies -519.032077 Eh
Sum of electronic and thermal Energies -519.019902 Eh
Sum of electronic and thermal Enthalpies -519.018958 Eh
Sum of electronic and thermal Free Energies -519.069751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 2.7396 2.9982 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8721 -71.2181 -75.4796 4.5278 7.6861 -0.0145

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