GENERAL INFO

Title: 000252605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.973986018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6645 -1.5862 0.6213 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4730 -115.4430 -124.2058 -0.0820 -0.9475 -9.0385

JOB |

Energies

Energy Value Units
SCF Done: -898.973954525 Eh
Zero-point correction 0.281559 Eh
Thermal correction to Energy 0.298514 Eh
Thermal correction to Enthalpy 0.299459 Eh
Thermal correction to Gibbs Free Energy 0.235183 Eh
Sum of electronic and zero-point Energies -898.692396 Eh
Sum of electronic and thermal Energies -898.675440 Eh
Sum of electronic and thermal Enthalpies -898.674496 Eh
Sum of electronic and thermal Free Energies -898.738771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6421 -1.6926 0.2580 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3546 -109.6611 -129.8916 -0.7188 -0.3147 0.9298

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