GENERAL INFO

Title: 000261951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.862883376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4603 -3.2899 -0.5572 10.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2389 -98.2952 -121.2751 2.3452 1.6430 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -876.862879460 Eh
Zero-point correction 0.262847 Eh
Thermal correction to Energy 0.279517 Eh
Thermal correction to Enthalpy 0.280461 Eh
Thermal correction to Gibbs Free Energy 0.218074 Eh
Sum of electronic and zero-point Energies -876.600033 Eh
Sum of electronic and thermal Energies -876.583362 Eh
Sum of electronic and thermal Enthalpies -876.582418 Eh
Sum of electronic and thermal Free Energies -876.644806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3434 3.6512 -0.0033 10.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6150 -98.5765 -121.3464 -4.2242 -0.1073 0.0115

Report data Creative Commons License
This HTML file Creative Commons License