GENERAL INFO

Title: 000185670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111030
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: -1413.35890744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0634 0.5838 -1.7398 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3686 -157.5364 -173.6827 -14.8903 -8.4368 -10.4461

JOB |

Energies

Energy Value Units
SCF Done: -1413.35886434 Eh
Zero-point correction 0.390085 Eh
Thermal correction to Energy 0.420172 Eh
Thermal correction to Enthalpy 0.421116 Eh
Thermal correction to Gibbs Free Energy 0.326905 Eh
Sum of electronic and zero-point Energies -1412.968780 Eh
Sum of electronic and thermal Energies -1412.938692 Eh
Sum of electronic and thermal Enthalpies -1412.937748 Eh
Sum of electronic and thermal Free Energies -1413.031959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0377 0.4696 1.8033 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7164 -160.1758 -171.2681 15.0577 -7.6473 11.5467

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