GENERAL INFO

Title: 000229516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.975835550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3599 -4.2730 -1.3897 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5678 -97.4299 -96.9871 2.7427 0.0935 -4.6834

JOB |

Energies

Energy Value Units
SCF Done: -689.975812855 Eh
Zero-point correction 0.287081 Eh
Thermal correction to Energy 0.301720 Eh
Thermal correction to Enthalpy 0.302664 Eh
Thermal correction to Gibbs Free Energy 0.243931 Eh
Sum of electronic and zero-point Energies -689.688732 Eh
Sum of electronic and thermal Energies -689.674093 Eh
Sum of electronic and thermal Enthalpies -689.673149 Eh
Sum of electronic and thermal Free Energies -689.731882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3947 -3.4470 2.8779 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4995 -94.2570 -100.6510 -2.1349 1.0557 3.7962

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