GENERAL INFO

Title: 000225626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.907683338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2378 -0.1217 -1.1327 1.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6211 -122.1372 -120.3179 21.8254 6.1385 -1.6006

JOB |

Energies

Energy Value Units
SCF Done: -860.907668440 Eh
Zero-point correction 0.275942 Eh
Thermal correction to Energy 0.293028 Eh
Thermal correction to Enthalpy 0.293972 Eh
Thermal correction to Gibbs Free Energy 0.230711 Eh
Sum of electronic and zero-point Energies -860.631726 Eh
Sum of electronic and thermal Energies -860.614640 Eh
Sum of electronic and thermal Enthalpies -860.613696 Eh
Sum of electronic and thermal Free Energies -860.676957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2440 0.1383 -1.1240 1.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8093 -122.4703 -120.4233 21.6755 -5.2170 1.7344

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