GENERAL INFO

Title: 000008317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 16 O 2
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: -1453.86759606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7514 -0.0016 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2396 -186.9016 -213.4808 -0.0001 -0.0017 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1453.86759606 Eh
Zero-point correction 0.387671 Eh
Thermal correction to Energy 0.411457 Eh
Thermal correction to Enthalpy 0.412401 Eh
Thermal correction to Gibbs Free Energy 0.334805 Eh
Sum of electronic and zero-point Energies -1453.479925 Eh
Sum of electronic and thermal Energies -1453.456139 Eh
Sum of electronic and thermal Enthalpies -1453.455195 Eh
Sum of electronic and thermal Free Energies -1453.532792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7514 -0.0016 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2396 -186.8477 -213.4808 0.0000 -0.0017 -0.0122

Report data Creative Commons License
This HTML file Creative Commons License