GENERAL INFO

Title: 000222818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28O6
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: -1418.90739886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 5.7926 0.5896 6.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2327 -203.8021 -177.4560 16.6665 -8.4541 14.5775

JOB |

Energies

Energy Value Units
SCF Done: -1418.90740448 Eh
Zero-point correction 0.477660 Eh
Thermal correction to Energy 0.505038 Eh
Thermal correction to Enthalpy 0.505982 Eh
Thermal correction to Gibbs Free Energy 0.422849 Eh
Sum of electronic and zero-point Energies -1418.429745 Eh
Sum of electronic and thermal Energies -1418.402367 Eh
Sum of electronic and thermal Enthalpies -1418.401423 Eh
Sum of electronic and thermal Free Energies -1418.484555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5582 -5.7859 -0.6357 6.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3096 -204.3789 -177.3210 -16.3702 8.4893 14.2421

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