GENERAL INFO

Title: 000292801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.362199356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0124 -3.3696 -0.4086 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6854 -124.8204 -131.6223 -1.8348 -5.8526 -1.5348

JOB |

Energies

Energy Value Units
SCF Done: -918.362196338 Eh
Zero-point correction 0.323026 Eh
Thermal correction to Energy 0.341849 Eh
Thermal correction to Enthalpy 0.342793 Eh
Thermal correction to Gibbs Free Energy 0.274419 Eh
Sum of electronic and zero-point Energies -918.039170 Eh
Sum of electronic and thermal Energies -918.020348 Eh
Sum of electronic and thermal Enthalpies -918.019403 Eh
Sum of electronic and thermal Free Energies -918.087777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9137 3.3870 0.6603 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5099 -124.3080 -132.6192 1.4746 4.5512 -0.8843

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