GENERAL INFO

Title: 000146093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78942
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: -1413.35326108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0329 -2.3988 1.9518 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5087 -156.0085 -172.2582 3.2075 -7.0453 8.5199

JOB |

Energies

Energy Value Units
SCF Done: -1413.35331747 Eh
Zero-point correction 0.389808 Eh
Thermal correction to Energy 0.420044 Eh
Thermal correction to Enthalpy 0.420989 Eh
Thermal correction to Gibbs Free Energy 0.327435 Eh
Sum of electronic and zero-point Energies -1412.963509 Eh
Sum of electronic and thermal Energies -1412.933273 Eh
Sum of electronic and thermal Enthalpies -1412.932329 Eh
Sum of electronic and thermal Free Energies -1413.025883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 -2.7829 -1.3484 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1592 -160.9535 -167.9464 -4.4337 -4.6741 -11.3737

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