GENERAL INFO

Title: 000219880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O10
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: -1566.18073511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9659 -1.9497 4.5626 5.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8129 -188.9637 -162.7508 -4.6752 2.1670 -2.6271

JOB |

Energies

Energy Value Units
SCF Done: -1566.18078813 Eh
Zero-point correction 0.442146 Eh
Thermal correction to Energy 0.475743 Eh
Thermal correction to Enthalpy 0.476688 Eh
Thermal correction to Gibbs Free Energy 0.371412 Eh
Sum of electronic and zero-point Energies -1565.738642 Eh
Sum of electronic and thermal Energies -1565.705045 Eh
Sum of electronic and thermal Enthalpies -1565.704100 Eh
Sum of electronic and thermal Free Energies -1565.809376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2160 3.3882 3.7457 5.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3179 -186.5261 -167.6155 -4.8727 -3.5367 8.9455

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