GENERAL INFO

Title: 000049645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 2
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: -1053.56253678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2576 -0.4097 -0.1233 1.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6184 -131.5783 -152.5596 10.6732 9.8837 -9.2358

JOB |

Energies

Energy Value Units
SCF Done: -1053.56250875 Eh
Zero-point correction 0.349727 Eh
Thermal correction to Energy 0.369921 Eh
Thermal correction to Enthalpy 0.370866 Eh
Thermal correction to Gibbs Free Energy 0.297889 Eh
Sum of electronic and zero-point Energies -1053.212782 Eh
Sum of electronic and thermal Energies -1053.192587 Eh
Sum of electronic and thermal Enthalpies -1053.191643 Eh
Sum of electronic and thermal Free Energies -1053.264620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2761 -0.3547 0.1023 1.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3418 -131.8740 -151.3526 -9.8045 9.7345 10.1332

Report data Creative Commons License
This HTML file Creative Commons License