GENERAL INFO

Title: 000268099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -841.049152373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8478 1.9127 -0.8275 3.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9992 -120.6834 -119.1775 -5.3629 1.8249 0.9186

JOB |

Energies

Energy Value Units
SCF Done: -841.049146320 Eh
Zero-point correction 0.287524 Eh
Thermal correction to Energy 0.304746 Eh
Thermal correction to Enthalpy 0.305690 Eh
Thermal correction to Gibbs Free Energy 0.242267 Eh
Sum of electronic and zero-point Energies -840.761623 Eh
Sum of electronic and thermal Energies -840.744401 Eh
Sum of electronic and thermal Enthalpies -840.743456 Eh
Sum of electronic and thermal Free Energies -840.806879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9144 -1.8300 0.7817 3.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8800 -120.3270 -119.1461 6.5523 -1.9316 0.8294

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