GENERAL INFO

Title: 000279856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.498783208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8319 0.3924 0.2774 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4874 -118.1168 -129.7872 6.3211 7.9184 -5.8929

JOB |

Energies

Energy Value Units
SCF Done: -993.498734252 Eh
Zero-point correction 0.326101 Eh
Thermal correction to Energy 0.346319 Eh
Thermal correction to Enthalpy 0.347263 Eh
Thermal correction to Gibbs Free Energy 0.273845 Eh
Sum of electronic and zero-point Energies -993.172633 Eh
Sum of electronic and thermal Energies -993.152415 Eh
Sum of electronic and thermal Enthalpies -993.151471 Eh
Sum of electronic and thermal Free Energies -993.224890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8242 0.1063 0.5328 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1559 -115.8690 -131.5810 3.3819 9.9500 0.4092

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