GENERAL INFO

Title: 000269722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.643387106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5506 1.7542 0.6772 2.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6070 -76.2371 -89.2806 6.8339 -2.5011 0.0573

JOB |

Energies

Energy Value Units
SCF Done: -612.643382938 Eh
Zero-point correction 0.254680 Eh
Thermal correction to Energy 0.267703 Eh
Thermal correction to Enthalpy 0.268647 Eh
Thermal correction to Gibbs Free Energy 0.215006 Eh
Sum of electronic and zero-point Energies -612.388703 Eh
Sum of electronic and thermal Energies -612.375680 Eh
Sum of electronic and thermal Enthalpies -612.374736 Eh
Sum of electronic and thermal Free Energies -612.428377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5285 -1.7417 0.7548 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6825 -76.5090 -89.2793 7.0107 2.3229 -0.3901

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