GENERAL INFO

Title: 000261859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O9
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: -1488.51632389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7695 -6.4294 0.4270 8.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8021 -168.1693 -169.2855 4.1321 -7.7407 -4.5266

JOB |

Energies

Energy Value Units
SCF Done: -1488.51630673 Eh
Zero-point correction 0.393664 Eh
Thermal correction to Energy 0.424837 Eh
Thermal correction to Enthalpy 0.425781 Eh
Thermal correction to Gibbs Free Energy 0.329461 Eh
Sum of electronic and zero-point Energies -1488.122643 Eh
Sum of electronic and thermal Energies -1488.091470 Eh
Sum of electronic and thermal Enthalpies -1488.090525 Eh
Sum of electronic and thermal Free Energies -1488.186846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7150 6.4524 -0.6338 8.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0298 -168.7623 -169.4875 -3.8760 8.2917 -3.7737

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