GENERAL INFO

Title: 000130619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 O 4
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: -1380.42464442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9689 0.1526 2.2653 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9143 -171.7147 -185.1766 -8.2952 0.5474 0.6996

JOB |

Energies

Energy Value Units
SCF Done: -1380.42477777 Eh
Zero-point correction 0.436367 Eh
Thermal correction to Energy 0.466281 Eh
Thermal correction to Enthalpy 0.467226 Eh
Thermal correction to Gibbs Free Energy 0.371530 Eh
Sum of electronic and zero-point Energies -1379.988411 Eh
Sum of electronic and thermal Energies -1379.958496 Eh
Sum of electronic and thermal Enthalpies -1379.957552 Eh
Sum of electronic and thermal Free Energies -1380.053247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0486 0.0393 2.2348 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4717 -172.3730 -184.5769 -7.7823 1.2546 -2.1401

Report data Creative Commons License
This HTML file Creative Commons License