GENERAL INFO

Title: 000240754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148428
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: -860.904427184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2007 3.0868 1.5526 3.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2941 -103.4008 -112.5564 -0.3225 -4.2272 -0.2207

JOB |

Energies

Energy Value Units
SCF Done: -860.904426457 Eh
Zero-point correction 0.275890 Eh
Thermal correction to Energy 0.293099 Eh
Thermal correction to Enthalpy 0.294043 Eh
Thermal correction to Gibbs Free Energy 0.228374 Eh
Sum of electronic and zero-point Energies -860.628536 Eh
Sum of electronic and thermal Energies -860.611327 Eh
Sum of electronic and thermal Enthalpies -860.610383 Eh
Sum of electronic and thermal Free Energies -860.676053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3335 3.0140 1.5864 3.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7388 -103.5718 -112.2400 -0.0722 -4.6117 -0.0708

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