GENERAL INFO

Title: 000072965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 7
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: -1301.42059324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2066 -0.4858 -7.2085 7.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3811 -171.6847 -167.6384 -22.5405 -1.8394 5.1282

JOB |

Energies

Energy Value Units
SCF Done: -1301.42046965 Eh
Zero-point correction 0.408876 Eh
Thermal correction to Energy 0.433248 Eh
Thermal correction to Enthalpy 0.434192 Eh
Thermal correction to Gibbs Free Energy 0.358100 Eh
Sum of electronic and zero-point Energies -1301.011594 Eh
Sum of electronic and thermal Energies -1300.987221 Eh
Sum of electronic and thermal Enthalpies -1300.986277 Eh
Sum of electronic and thermal Free Energies -1301.062369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0548 0.7623 7.2505 7.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1350 -173.6369 -168.0468 21.9579 1.6213 5.0634

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