GENERAL INFO

Title: 000188766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117545
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: -1413.46859590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 -0.0770 -4.3889 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8048 -146.7909 -176.0262 2.6783 21.0562 -1.3884

JOB |

Energies

Energy Value Units
SCF Done: -1413.46847260 Eh
Zero-point correction 0.390596 Eh
Thermal correction to Energy 0.419253 Eh
Thermal correction to Enthalpy 0.420197 Eh
Thermal correction to Gibbs Free Energy 0.329426 Eh
Sum of electronic and zero-point Energies -1413.077877 Eh
Sum of electronic and thermal Energies -1413.049220 Eh
Sum of electronic and thermal Enthalpies -1413.048276 Eh
Sum of electronic and thermal Free Energies -1413.139047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -2.9473 3.2558 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5513 -154.6087 -171.7756 7.3736 -19.7896 12.8868

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