GENERAL INFO

Title: 000247418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O3
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: -1304.14280244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.7061 -0.0013 1.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4132 -169.1564 -167.5597 0.0032 -1.7344 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1304.14281483 Eh
Zero-point correction 0.414694 Eh
Thermal correction to Energy 0.440463 Eh
Thermal correction to Enthalpy 0.441408 Eh
Thermal correction to Gibbs Free Energy 0.355430 Eh
Sum of electronic and zero-point Energies -1303.728121 Eh
Sum of electronic and thermal Energies -1303.702352 Eh
Sum of electronic and thermal Enthalpies -1303.701407 Eh
Sum of electronic and thermal Free Energies -1303.787385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.7059 -0.0013 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3702 -169.2037 -167.6023 0.0041 1.5921 0.0035

Report data Creative Commons License
This HTML file Creative Commons License