GENERAL INFO

Title: 000249421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.07035776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6404 -1.0514 -1.2712 8.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8228 -130.7395 -133.8223 -4.2095 1.7556 8.5444

JOB |

Energies

Energy Value Units
SCF Done: -1029.07034218 Eh
Zero-point correction 0.286236 Eh
Thermal correction to Energy 0.304985 Eh
Thermal correction to Enthalpy 0.305930 Eh
Thermal correction to Gibbs Free Energy 0.237201 Eh
Sum of electronic and zero-point Energies -1028.784106 Eh
Sum of electronic and thermal Energies -1028.765357 Eh
Sum of electronic and thermal Enthalpies -1028.764413 Eh
Sum of electronic and thermal Free Energies -1028.833141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6619 1.4951 0.3309 8.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2695 -123.7862 -140.8514 1.8006 -4.4442 2.2188

Report data Creative Commons License
This HTML file Creative Commons License