GENERAL INFO

Title: 000258163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O2
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: -1085.65406872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7177 -4.3603 0.0024 8.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8180 -150.2677 -132.6801 -0.6891 0.0168 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -1085.65406387 Eh
Zero-point correction 0.325994 Eh
Thermal correction to Energy 0.345583 Eh
Thermal correction to Enthalpy 0.346528 Eh
Thermal correction to Gibbs Free Energy 0.277677 Eh
Sum of electronic and zero-point Energies -1085.328069 Eh
Sum of electronic and thermal Energies -1085.308481 Eh
Sum of electronic and thermal Enthalpies -1085.307536 Eh
Sum of electronic and thermal Free Energies -1085.376387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7740 4.2722 0.0002 8.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6122 -150.5904 -132.6801 0.8294 -0.0221 0.0139

Report data Creative Commons License
This HTML file Creative Commons License