GENERAL INFO

Title: 000299638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187891
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: -612.667948921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8174 3.0722 4.8460 7.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0997 -79.7779 -88.2139 -25.0680 3.3211 -1.4268

JOB |

Energies

Energy Value Units
SCF Done: -612.667934190 Eh
Zero-point correction 0.251796 Eh
Thermal correction to Energy 0.266598 Eh
Thermal correction to Enthalpy 0.267542 Eh
Thermal correction to Gibbs Free Energy 0.209896 Eh
Sum of electronic and zero-point Energies -612.416138 Eh
Sum of electronic and thermal Energies -612.401336 Eh
Sum of electronic and thermal Enthalpies -612.400392 Eh
Sum of electronic and thermal Free Energies -612.458038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0397 -2.5996 -4.8959 7.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6225 -82.7476 -88.7510 25.9877 -3.0329 -1.2754

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