GENERAL INFO

Title: 000165561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1302.68628384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -0.8420 -1.6817 1.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6561 -151.9199 -153.0610 -5.5956 -4.2547 2.3491

JOB |

Energies

Energy Value Units
SCF Done: -1302.68627462 Eh
Zero-point correction 0.431946 Eh
Thermal correction to Energy 0.457061 Eh
Thermal correction to Enthalpy 0.458005 Eh
Thermal correction to Gibbs Free Energy 0.379799 Eh
Sum of electronic and zero-point Energies -1302.254329 Eh
Sum of electronic and thermal Energies -1302.229213 Eh
Sum of electronic and thermal Enthalpies -1302.228269 Eh
Sum of electronic and thermal Free Energies -1302.306475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 -0.8590 -1.6724 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6397 -151.7321 -153.2319 -5.4224 -4.5580 2.3105

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