GENERAL INFO

Title: 000228195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.219345992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8498 1.7828 1.4000 2.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1325 -123.5584 -129.9921 1.9099 5.8215 -2.2816

JOB |

Energies

Energy Value Units
SCF Done: -938.219228796 Eh
Zero-point correction 0.310141 Eh
Thermal correction to Energy 0.328060 Eh
Thermal correction to Enthalpy 0.329004 Eh
Thermal correction to Gibbs Free Energy 0.261889 Eh
Sum of electronic and zero-point Energies -937.909088 Eh
Sum of electronic and thermal Energies -937.891169 Eh
Sum of electronic and thermal Enthalpies -937.890225 Eh
Sum of electronic and thermal Free Energies -937.957340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8020 1.9533 -1.2230 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5523 -123.5718 -129.6349 -2.8339 5.3438 2.4779

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