GENERAL INFO

Title: 000228564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O6
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: -1417.81285905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2005 4.1123 0.5312 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2864 -173.0781 -178.7421 15.8230 15.0449 5.7566

JOB |

Energies

Energy Value Units
SCF Done: -1417.81278899 Eh
Zero-point correction 0.451698 Eh
Thermal correction to Energy 0.481444 Eh
Thermal correction to Enthalpy 0.482388 Eh
Thermal correction to Gibbs Free Energy 0.390522 Eh
Sum of electronic and zero-point Energies -1417.361091 Eh
Sum of electronic and thermal Energies -1417.331345 Eh
Sum of electronic and thermal Enthalpies -1417.330401 Eh
Sum of electronic and thermal Free Energies -1417.422267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3194 -4.0489 -0.1567 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5254 -172.4066 -180.2538 17.6970 -12.2514 -4.3503

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