GENERAL INFO

Title: 000279309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14N2O2
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: -1143.34541865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1541 -1.4246 -1.5097 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9613 -138.5070 -155.8812 5.1396 -2.0301 8.1301

JOB |

Energies

Energy Value Units
SCF Done: -1143.34542176 Eh
Zero-point correction 0.305530 Eh
Thermal correction to Energy 0.325796 Eh
Thermal correction to Enthalpy 0.326740 Eh
Thermal correction to Gibbs Free Energy 0.255486 Eh
Sum of electronic and zero-point Energies -1143.039891 Eh
Sum of electronic and thermal Energies -1143.019626 Eh
Sum of electronic and thermal Enthalpies -1143.018682 Eh
Sum of electronic and thermal Free Energies -1143.089936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1436 1.3709 -1.5794 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3264 -137.9753 -156.0811 5.5764 3.0847 -7.4865

Report data Creative Commons License
This HTML file Creative Commons License