GENERAL INFO

Title: 000042065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1
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: -825.993384894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 2.0971 0.0831 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7601 -108.6262 -130.0411 -0.6193 -0.8479 -0.3378

JOB |

Energies

Energy Value Units
SCF Done: -825.993379341 Eh
Zero-point correction 0.307629 Eh
Thermal correction to Energy 0.323931 Eh
Thermal correction to Enthalpy 0.324875 Eh
Thermal correction to Gibbs Free Energy 0.263710 Eh
Sum of electronic and zero-point Energies -825.685751 Eh
Sum of electronic and thermal Energies -825.669448 Eh
Sum of electronic and thermal Enthalpies -825.668504 Eh
Sum of electronic and thermal Free Energies -825.729669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 2.0891 0.1769 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1737 -108.8624 -130.0120 -0.9357 -1.1523 0.6967

Report data Creative Commons License
This HTML file Creative Commons License