GENERAL INFO

Title: 000274906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169519
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: -938.164661518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 -4.2858 -2.1233 4.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3062 -118.1757 -136.6230 -10.3801 -12.4765 -5.1385

JOB |

Energies

Energy Value Units
SCF Done: -938.164647779 Eh
Zero-point correction 0.308997 Eh
Thermal correction to Energy 0.327632 Eh
Thermal correction to Enthalpy 0.328576 Eh
Thermal correction to Gibbs Free Energy 0.257401 Eh
Sum of electronic and zero-point Energies -937.855651 Eh
Sum of electronic and thermal Energies -937.837016 Eh
Sum of electronic and thermal Enthalpies -937.836072 Eh
Sum of electronic and thermal Free Energies -937.907246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 -4.2799 -2.1260 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2945 -118.9490 -135.8654 -10.1193 -12.8213 -5.0393

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