GENERAL INFO

Title: 000242524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145974
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: -1566.17743619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6825 -1.4769 0.3543 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3743 -175.3587 -167.3405 3.6760 8.1302 1.5982

JOB |

Energies

Energy Value Units
SCF Done: -1566.17750571 Eh
Zero-point correction 0.442408 Eh
Thermal correction to Energy 0.475942 Eh
Thermal correction to Enthalpy 0.476887 Eh
Thermal correction to Gibbs Free Energy 0.369372 Eh
Sum of electronic and zero-point Energies -1565.735097 Eh
Sum of electronic and thermal Energies -1565.701563 Eh
Sum of electronic and thermal Enthalpies -1565.700619 Eh
Sum of electronic and thermal Free Energies -1565.808134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7483 -1.3569 0.3338 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5755 -186.8855 -166.9017 4.1006 -5.8879 4.1513

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