GENERAL INFO

Title: 000129815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.330006944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7322 0.7373 -0.9442 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9293 -97.3192 -101.4036 4.5055 -6.3523 8.2927

JOB |

Energies

Energy Value Units
SCF Done: -766.329959594 Eh
Zero-point correction 0.312575 Eh
Thermal correction to Energy 0.330409 Eh
Thermal correction to Enthalpy 0.331353 Eh
Thermal correction to Gibbs Free Energy 0.267320 Eh
Sum of electronic and zero-point Energies -766.017385 Eh
Sum of electronic and thermal Energies -765.999550 Eh
Sum of electronic and thermal Enthalpies -765.998606 Eh
Sum of electronic and thermal Free Energies -766.062639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7048 -0.8527 -0.8964 2.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0732 -99.0268 -100.0585 4.8470 5.7100 -8.7124

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