GENERAL INFO

Title: 000206844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O
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: -838.628858745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4344 -4.3528 1.0313 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8785 -117.5588 -115.2245 -7.1630 0.2029 6.7180

JOB |

Energies

Energy Value Units
SCF Done: -838.628872611 Eh
Zero-point correction 0.244930 Eh
Thermal correction to Energy 0.259530 Eh
Thermal correction to Enthalpy 0.260475 Eh
Thermal correction to Gibbs Free Energy 0.203141 Eh
Sum of electronic and zero-point Energies -838.383942 Eh
Sum of electronic and thermal Energies -838.369342 Eh
Sum of electronic and thermal Enthalpies -838.368398 Eh
Sum of electronic and thermal Free Energies -838.425732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5250 4.3088 -1.1652 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1720 -116.6308 -115.6505 7.4444 -0.5828 6.7401

Report data Creative Commons License
This HTML file Creative Commons License