GENERAL INFO

Title: 000266616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165769
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: -860.884679464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6765 1.8373 -5.4082 5.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8038 -115.6365 -111.1430 3.0286 2.8479 1.9836

JOB |

Energies

Energy Value Units
SCF Done: -860.884742792 Eh
Zero-point correction 0.276125 Eh
Thermal correction to Energy 0.293137 Eh
Thermal correction to Enthalpy 0.294082 Eh
Thermal correction to Gibbs Free Energy 0.228831 Eh
Sum of electronic and zero-point Energies -860.608617 Eh
Sum of electronic and thermal Energies -860.591605 Eh
Sum of electronic and thermal Enthalpies -860.590661 Eh
Sum of electronic and thermal Free Energies -860.655912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1694 -5.5240 0.4526 5.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4052 -110.6271 -113.5540 -3.2956 -4.7034 3.0990

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