GENERAL INFO

Title: 000040413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 2
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: -938.207105232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3195 -1.2859 3.7062 4.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6146 -122.2505 -125.2590 -4.5779 9.0078 3.9661

JOB |

Energies

Energy Value Units
SCF Done: -938.207092122 Eh
Zero-point correction 0.309872 Eh
Thermal correction to Energy 0.328549 Eh
Thermal correction to Enthalpy 0.329493 Eh
Thermal correction to Gibbs Free Energy 0.260793 Eh
Sum of electronic and zero-point Energies -937.897220 Eh
Sum of electronic and thermal Energies -937.878543 Eh
Sum of electronic and thermal Enthalpies -937.877599 Eh
Sum of electronic and thermal Free Energies -937.946299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 -1.0307 -3.7795 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5754 -121.7323 -126.2023 3.9932 8.9796 -3.6250

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