GENERAL INFO

Title: 000263354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H14O2
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: -1224.28908552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2994 -148.5051 -180.9037 4.3102 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1224.28908651 Eh
Zero-point correction 0.328917 Eh
Thermal correction to Energy 0.348404 Eh
Thermal correction to Enthalpy 0.349349 Eh
Thermal correction to Gibbs Free Energy 0.282430 Eh
Sum of electronic and zero-point Energies -1223.960169 Eh
Sum of electronic and thermal Energies -1223.940682 Eh
Sum of electronic and thermal Enthalpies -1223.939738 Eh
Sum of electronic and thermal Free Energies -1224.006656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2312 -148.5729 -180.9038 4.2362 -0.0006 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License