GENERAL INFO

Title: 000118500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.314588750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 0.4341 0.8926 1.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9490 -70.9166 -74.6798 4.5279 -2.7357 -2.5603

JOB |

Energies

Energy Value Units
SCF Done: -519.314612968 Eh
Zero-point correction 0.229961 Eh
Thermal correction to Energy 0.242755 Eh
Thermal correction to Enthalpy 0.243700 Eh
Thermal correction to Gibbs Free Energy 0.189679 Eh
Sum of electronic and zero-point Energies -519.084652 Eh
Sum of electronic and thermal Energies -519.071858 Eh
Sum of electronic and thermal Enthalpies -519.070913 Eh
Sum of electronic and thermal Free Energies -519.124934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2319 -0.3714 -0.9279 1.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8063 -70.6228 -75.0395 -4.7454 2.5521 -2.3839

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