GENERAL INFO

Title: 000004906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -691.196885873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6635 -1.3470 4.4429 4.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2274 -99.4741 -96.3833 -2.4230 -4.4334 3.0995

JOB |

Energies

Energy Value Units
SCF Done: -691.196846500 Eh
Zero-point correction 0.307176 Eh
Thermal correction to Energy 0.324831 Eh
Thermal correction to Enthalpy 0.325775 Eh
Thermal correction to Gibbs Free Energy 0.259447 Eh
Sum of electronic and zero-point Energies -690.889670 Eh
Sum of electronic and thermal Energies -690.872016 Eh
Sum of electronic and thermal Enthalpies -690.871072 Eh
Sum of electronic and thermal Free Energies -690.937400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 2.3273 3.9747 4.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5269 -100.4738 -95.5300 -2.4819 4.0588 -2.3299

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