GENERAL INFO

Title: 000249464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2
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: -976.276225520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -0.5518 1.5690 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8161 -124.4982 -136.1100 4.2864 1.9763 -7.7431

JOB |

Energies

Energy Value Units
SCF Done: -976.276261060 Eh
Zero-point correction 0.315150 Eh
Thermal correction to Energy 0.334046 Eh
Thermal correction to Enthalpy 0.334991 Eh
Thermal correction to Gibbs Free Energy 0.268627 Eh
Sum of electronic and zero-point Energies -975.961111 Eh
Sum of electronic and thermal Energies -975.942215 Eh
Sum of electronic and thermal Enthalpies -975.941270 Eh
Sum of electronic and thermal Free Energies -976.007634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5205 0.8132 1.4589 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2294 -122.0581 -138.1241 4.0288 -3.0396 5.4140

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