GENERAL INFO

Title: 000296693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.28012403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3357 0.8352 -4.2348 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5807 -123.3805 -144.6112 -2.7554 -0.4775 1.5908

JOB |

Energies

Energy Value Units
SCF Done: -1014.28007686 Eh
Zero-point correction 0.319443 Eh
Thermal correction to Energy 0.340066 Eh
Thermal correction to Enthalpy 0.341010 Eh
Thermal correction to Gibbs Free Energy 0.267223 Eh
Sum of electronic and zero-point Energies -1013.960634 Eh
Sum of electronic and thermal Energies -1013.940011 Eh
Sum of electronic and thermal Enthalpies -1013.939067 Eh
Sum of electronic and thermal Free Energies -1014.012854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6957 0.8148 -3.9288 5.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6148 -123.2146 -144.5830 -4.1997 2.9137 2.3871

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