GENERAL INFO

Title: 000176974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1413.48103940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 -2.0465 1.6955 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4357 -139.1410 -174.5648 19.2742 13.5669 -0.4737

JOB |

Energies

Energy Value Units
SCF Done: -1413.48102959 Eh
Zero-point correction 0.394923 Eh
Thermal correction to Energy 0.421783 Eh
Thermal correction to Enthalpy 0.422727 Eh
Thermal correction to Gibbs Free Energy 0.337620 Eh
Sum of electronic and zero-point Energies -1413.086107 Eh
Sum of electronic and thermal Energies -1413.059247 Eh
Sum of electronic and thermal Enthalpies -1413.058303 Eh
Sum of electronic and thermal Free Energies -1413.143409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 1.8824 -1.8437 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0342 -135.4105 -174.2403 -11.8925 -12.7656 -1.9690

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