GENERAL INFO

Title: 000096895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63900
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: -519.328462235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 0.5056 3.9272 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8438 -71.1553 -73.8399 -0.8868 7.1346 -4.8114

JOB |

Energies

Energy Value Units
SCF Done: -519.328453178 Eh
Zero-point correction 0.231612 Eh
Thermal correction to Energy 0.242895 Eh
Thermal correction to Enthalpy 0.243839 Eh
Thermal correction to Gibbs Free Energy 0.195105 Eh
Sum of electronic and zero-point Energies -519.096841 Eh
Sum of electronic and thermal Energies -519.085558 Eh
Sum of electronic and thermal Enthalpies -519.084614 Eh
Sum of electronic and thermal Free Energies -519.133348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 0.4136 3.9385 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9726 -70.9144 -74.1153 -1.0780 6.7352 -4.9342

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