GENERAL INFO

Title: 000226369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O8
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: -1606.06765726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -1.2872 -0.0122 1.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4445 -214.4917 -175.2057 0.1126 -11.0691 -0.2263

JOB |

Energies

Energy Value Units
SCF Done: -1606.06769835 Eh
Zero-point correction 0.458431 Eh
Thermal correction to Energy 0.494850 Eh
Thermal correction to Enthalpy 0.495794 Eh
Thermal correction to Gibbs Free Energy 0.382794 Eh
Sum of electronic and zero-point Energies -1605.609268 Eh
Sum of electronic and thermal Energies -1605.572848 Eh
Sum of electronic and thermal Enthalpies -1605.571904 Eh
Sum of electronic and thermal Free Energies -1605.684904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.0028 1.2869 1.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4497 -177.2090 -215.0130 -8.8869 0.0129 0.0781

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