GENERAL INFO

Title: 000299170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O2
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: -1229.02226929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 -1.0767 -0.7709 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6134 -161.1997 -169.6525 -6.1722 -2.5300 3.4705

JOB |

Energies

Energy Value Units
SCF Done: -1229.02232450 Eh
Zero-point correction 0.414466 Eh
Thermal correction to Energy 0.438784 Eh
Thermal correction to Enthalpy 0.439728 Eh
Thermal correction to Gibbs Free Energy 0.359058 Eh
Sum of electronic and zero-point Energies -1228.607858 Eh
Sum of electronic and thermal Energies -1228.583541 Eh
Sum of electronic and thermal Enthalpies -1228.582596 Eh
Sum of electronic and thermal Free Energies -1228.663266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 1.0741 0.7535 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3738 -160.7074 -169.5384 6.6915 2.7188 3.6213

Report data Creative Commons License
This HTML file Creative Commons License