GENERAL INFO

Title: 000099649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63426
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: -1562.57120709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 1.2414 -0.6261 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7049 -170.8532 -188.5998 15.8460 -5.7317 4.6616

JOB |

Energies

Energy Value Units
SCF Done: -1562.57117382 Eh
Zero-point correction 0.379610 Eh
Thermal correction to Energy 0.408371 Eh
Thermal correction to Enthalpy 0.409316 Eh
Thermal correction to Gibbs Free Energy 0.318804 Eh
Sum of electronic and zero-point Energies -1562.191564 Eh
Sum of electronic and thermal Energies -1562.162802 Eh
Sum of electronic and thermal Enthalpies -1562.161858 Eh
Sum of electronic and thermal Free Energies -1562.252370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -1.3749 -0.0955 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9447 -173.6027 -182.6282 18.2813 1.4383 -7.8224

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