GENERAL INFO

Title: 000263353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O5
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: -1380.67205888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 -0.4120 -2.8104 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5241 -152.7342 -180.6719 4.6480 -5.6752 12.7332

JOB |

Energies

Energy Value Units
SCF Done: -1380.67202609 Eh
Zero-point correction 0.454204 Eh
Thermal correction to Energy 0.484164 Eh
Thermal correction to Enthalpy 0.485108 Eh
Thermal correction to Gibbs Free Energy 0.389708 Eh
Sum of electronic and zero-point Energies -1380.217822 Eh
Sum of electronic and thermal Energies -1380.187862 Eh
Sum of electronic and thermal Enthalpies -1380.186918 Eh
Sum of electronic and thermal Free Energies -1380.282318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6706 -1.3169 2.4681 3.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5988 -147.7725 -182.6970 -2.4859 8.6624 8.6124

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