GENERAL INFO

Title: 000280120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO2
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: -1090.43108633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1069 -3.3885 -0.0003 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7125 -142.0464 -134.1417 -5.9412 -0.0236 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -1090.43109144 Eh
Zero-point correction 0.332250 Eh
Thermal correction to Energy 0.351339 Eh
Thermal correction to Enthalpy 0.352284 Eh
Thermal correction to Gibbs Free Energy 0.282837 Eh
Sum of electronic and zero-point Energies -1090.098841 Eh
Sum of electronic and thermal Energies -1090.079752 Eh
Sum of electronic and thermal Enthalpies -1090.078808 Eh
Sum of electronic and thermal Free Energies -1090.148254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0585 3.4037 0.0022 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5212 -141.9376 -134.1417 -5.8401 0.0206 -0.0599

Report data Creative Commons License
This HTML file Creative Commons License