GENERAL INFO

Title: 000298431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187531
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: -918.263061217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1089 0.3479 3.4939 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4832 -110.4217 -133.8329 7.3137 -2.5822 -3.0186

JOB |

Energies

Energy Value Units
SCF Done: -918.263019884 Eh
Zero-point correction 0.322128 Eh
Thermal correction to Energy 0.340551 Eh
Thermal correction to Enthalpy 0.341495 Eh
Thermal correction to Gibbs Free Energy 0.271852 Eh
Sum of electronic and zero-point Energies -917.940892 Eh
Sum of electronic and thermal Energies -917.922469 Eh
Sum of electronic and thermal Enthalpies -917.921525 Eh
Sum of electronic and thermal Free Energies -917.991168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.7348 3.6079 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6410 -125.4101 -132.4397 4.0631 -5.8315 0.8068

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