GENERAL INFO

Title: 000116853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93440
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: -519.326330172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1575 0.7390 -1.3867 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1878 -71.6190 -72.0232 5.7876 -2.7560 -0.9302

JOB |

Energies

Energy Value Units
SCF Done: -519.326355738 Eh
Zero-point correction 0.229389 Eh
Thermal correction to Energy 0.241941 Eh
Thermal correction to Enthalpy 0.242886 Eh
Thermal correction to Gibbs Free Energy 0.188872 Eh
Sum of electronic and zero-point Energies -519.096967 Eh
Sum of electronic and thermal Energies -519.084414 Eh
Sum of electronic and thermal Enthalpies -519.083470 Eh
Sum of electronic and thermal Free Energies -519.137483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2358 1.4228 -0.5070 1.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5996 -70.5419 -73.0113 6.4811 0.6704 -0.6170

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