GENERAL INFO

Title: 000246295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151784
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: -938.148521825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3576 -1.5641 0.3079 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2646 -114.8206 -133.3574 0.6439 -1.5280 0.4246

JOB |

Energies

Energy Value Units
SCF Done: -938.148490052 Eh
Zero-point correction 0.307289 Eh
Thermal correction to Energy 0.326873 Eh
Thermal correction to Enthalpy 0.327817 Eh
Thermal correction to Gibbs Free Energy 0.257690 Eh
Sum of electronic and zero-point Energies -937.841201 Eh
Sum of electronic and thermal Energies -937.821617 Eh
Sum of electronic and thermal Enthalpies -937.820673 Eh
Sum of electronic and thermal Free Energies -937.890800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 1.5791 0.1800 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3782 -115.0643 -133.1715 0.2328 1.3716 -1.9435

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