GENERAL INFO

Title: 000265822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O6
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: -1379.70948228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 0.0688 5.6707 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1437 -181.4214 -169.2165 -11.9512 -0.0124 0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1379.70943705 Eh
Zero-point correction 0.446682 Eh
Thermal correction to Energy 0.476984 Eh
Thermal correction to Enthalpy 0.477928 Eh
Thermal correction to Gibbs Free Energy 0.378713 Eh
Sum of electronic and zero-point Energies -1379.262755 Eh
Sum of electronic and thermal Energies -1379.232453 Eh
Sum of electronic and thermal Enthalpies -1379.231509 Eh
Sum of electronic and thermal Free Energies -1379.330724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -5.6711 0.0117 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3875 -166.8473 -182.1833 -0.0616 -6.9186 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License