GENERAL INFO

Title: 000222675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.676562334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6310 3.7286 0.4415 6.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6860 -98.1672 -104.2326 -8.5695 -1.6820 -1.8657

JOB |

Energies

Energy Value Units
SCF Done: -725.676580995 Eh
Zero-point correction 0.249345 Eh
Thermal correction to Energy 0.263897 Eh
Thermal correction to Enthalpy 0.264841 Eh
Thermal correction to Gibbs Free Energy 0.204824 Eh
Sum of electronic and zero-point Energies -725.427236 Eh
Sum of electronic and thermal Energies -725.412684 Eh
Sum of electronic and thermal Enthalpies -725.411740 Eh
Sum of electronic and thermal Free Energies -725.471757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6803 -3.6681 0.2896 6.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8809 -97.8012 -103.8848 -8.6223 -0.2779 1.9441

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