GENERAL INFO

Title: 000230492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.742512147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6897 3.1630 -2.8740 5.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5526 -105.5235 -113.4864 -6.7434 0.1485 10.1264

JOB |

Energies

Energy Value Units
SCF Done: -785.742483703 Eh
Zero-point correction 0.271136 Eh
Thermal correction to Energy 0.286137 Eh
Thermal correction to Enthalpy 0.287081 Eh
Thermal correction to Gibbs Free Energy 0.227472 Eh
Sum of electronic and zero-point Energies -785.471347 Eh
Sum of electronic and thermal Energies -785.456347 Eh
Sum of electronic and thermal Enthalpies -785.455402 Eh
Sum of electronic and thermal Free Energies -785.515012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3020 4.0702 1.9074 5.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6128 -112.0462 -107.9586 4.5161 -2.7289 -10.1859

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