GENERAL INFO

Title: 000157172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1529.94537647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8956 -1.4054 6.5364 7.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6530 -170.7808 -205.9322 1.3320 -6.6299 -6.4422

JOB |

Energies

Energy Value Units
SCF Done: -1529.94537931 Eh
Zero-point correction 0.455751 Eh
Thermal correction to Energy 0.486239 Eh
Thermal correction to Enthalpy 0.487183 Eh
Thermal correction to Gibbs Free Energy 0.390580 Eh
Sum of electronic and zero-point Energies -1529.489628 Eh
Sum of electronic and thermal Energies -1529.459140 Eh
Sum of electronic and thermal Enthalpies -1529.458196 Eh
Sum of electronic and thermal Free Energies -1529.554799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9403 1.9175 5.8208 7.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8793 -182.5534 -190.8826 -2.8219 -8.3383 -18.4393

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