GENERAL INFO

Title: 000126886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.412886718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7423 -3.6968 0.4989 9.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0143 -70.0273 -89.5411 23.1083 -0.4501 1.6747

JOB |

Energies

Energy Value Units
SCF Done: -711.412869207 Eh
Zero-point correction 0.308468 Eh
Thermal correction to Energy 0.326027 Eh
Thermal correction to Enthalpy 0.326971 Eh
Thermal correction to Gibbs Free Energy 0.260040 Eh
Sum of electronic and zero-point Energies -711.104401 Eh
Sum of electronic and thermal Energies -711.086842 Eh
Sum of electronic and thermal Enthalpies -711.085898 Eh
Sum of electronic and thermal Free Energies -711.152829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0357 -2.1524 0.3664 9.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3772 -75.5398 -89.4839 18.9534 0.6012 2.2024

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