GENERAL INFO

Title: 000147295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 10
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: -1562.56193782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0345 -2.6621 -1.4944 4.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0282 -190.2575 -180.6069 34.7079 -7.4565 11.0900

JOB |

Energies

Energy Value Units
SCF Done: -1562.56178793 Eh
Zero-point correction 0.380669 Eh
Thermal correction to Energy 0.408940 Eh
Thermal correction to Enthalpy 0.409884 Eh
Thermal correction to Gibbs Free Energy 0.319444 Eh
Sum of electronic and zero-point Energies -1562.181119 Eh
Sum of electronic and thermal Energies -1562.152848 Eh
Sum of electronic and thermal Enthalpies -1562.151904 Eh
Sum of electronic and thermal Free Energies -1562.242344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1100 -1.9525 2.2455 4.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3521 -197.6105 -174.8187 -34.5182 4.3496 -4.8063

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