GENERAL INFO

Title: 000223403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO2
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: -936.913665091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1526 0.1946 0.9787 6.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9624 -117.0736 -119.4682 1.7952 4.6449 1.4984

JOB |

Energies

Energy Value Units
SCF Done: -936.913627204 Eh
Zero-point correction 0.286905 Eh
Thermal correction to Energy 0.304880 Eh
Thermal correction to Enthalpy 0.305824 Eh
Thermal correction to Gibbs Free Energy 0.237194 Eh
Sum of electronic and zero-point Energies -936.626723 Eh
Sum of electronic and thermal Energies -936.608747 Eh
Sum of electronic and thermal Enthalpies -936.607803 Eh
Sum of electronic and thermal Free Energies -936.676434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1666 -0.0246 -0.9089 6.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3280 -117.0885 -119.2632 -0.2091 3.9794 -1.7106

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