GENERAL INFO

Title: 000122797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 8
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: -1412.22767803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8647 -1.4238 0.7030 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0501 -180.9218 -158.1729 6.1044 2.0085 7.3383

JOB |

Energies

Energy Value Units
SCF Done: -1412.22766866 Eh
Zero-point correction 0.373937 Eh
Thermal correction to Energy 0.400275 Eh
Thermal correction to Enthalpy 0.401220 Eh
Thermal correction to Gibbs Free Energy 0.316659 Eh
Sum of electronic and zero-point Energies -1411.853731 Eh
Sum of electronic and thermal Energies -1411.827393 Eh
Sum of electronic and thermal Enthalpies -1411.826449 Eh
Sum of electronic and thermal Free Energies -1411.911010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7598 -1.6582 0.5972 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4792 -182.9879 -156.1506 3.3865 3.5511 3.3656

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