GENERAL INFO

Title: 000284005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3
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: -1012.15197059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 1.9016 0.7984 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5057 -139.6589 -131.7905 -14.1347 21.9076 2.7039

JOB |

Energies

Energy Value Units
SCF Done: -1012.15195023 Eh
Zero-point correction 0.290339 Eh
Thermal correction to Energy 0.309968 Eh
Thermal correction to Enthalpy 0.310912 Eh
Thermal correction to Gibbs Free Energy 0.239492 Eh
Sum of electronic and zero-point Energies -1011.861612 Eh
Sum of electronic and thermal Energies -1011.841982 Eh
Sum of electronic and thermal Enthalpies -1011.841038 Eh
Sum of electronic and thermal Free Energies -1011.912458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2383 0.0024 2.0492 2.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5143 -135.9089 -134.3403 -25.1803 -7.5995 -2.3801

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