GENERAL INFO

Title: 000242351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.059282327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2736 2.6143 -0.3525 3.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4916 -118.4080 -124.9994 9.0601 7.4147 8.2976

JOB |

Energies

Energy Value Units
SCF Done: -901.059180216 Eh
Zero-point correction 0.309817 Eh
Thermal correction to Energy 0.328565 Eh
Thermal correction to Enthalpy 0.329509 Eh
Thermal correction to Gibbs Free Energy 0.260666 Eh
Sum of electronic and zero-point Energies -900.749364 Eh
Sum of electronic and thermal Energies -900.730615 Eh
Sum of electronic and thermal Enthalpies -900.729671 Eh
Sum of electronic and thermal Free Energies -900.798514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1129 2.4207 1.3460 3.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5779 -111.6648 -129.8092 -10.9937 3.0828 -3.4297

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