GENERAL INFO

Title: 000183483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1228.23708199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1592 -1.7416 -0.7339 2.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7526 -152.2662 -166.0917 5.2498 -4.7176 -3.5070

JOB |

Energies

Energy Value Units
SCF Done: -1228.23711174 Eh
Zero-point correction 0.416967 Eh
Thermal correction to Energy 0.442180 Eh
Thermal correction to Enthalpy 0.443125 Eh
Thermal correction to Gibbs Free Energy 0.358221 Eh
Sum of electronic and zero-point Energies -1227.820145 Eh
Sum of electronic and thermal Energies -1227.794931 Eh
Sum of electronic and thermal Enthalpies -1227.793987 Eh
Sum of electronic and thermal Free Energies -1227.878891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9632 -1.7092 -1.2071 2.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0623 -150.0439 -167.0123 5.2366 -3.1569 0.4471

Report data Creative Commons License
This HTML file Creative Commons License