GENERAL INFO

Title: 000129404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67296
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: -1529.94657912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1212 3.6364 -5.3260 6.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5779 -187.7230 -192.9210 0.7626 1.8171 15.2151

JOB |

Energies

Energy Value Units
SCF Done: -1529.94651361 Eh
Zero-point correction 0.456416 Eh
Thermal correction to Energy 0.487514 Eh
Thermal correction to Enthalpy 0.488458 Eh
Thermal correction to Gibbs Free Energy 0.392198 Eh
Sum of electronic and zero-point Energies -1529.490097 Eh
Sum of electronic and thermal Energies -1529.458999 Eh
Sum of electronic and thermal Enthalpies -1529.458055 Eh
Sum of electronic and thermal Free Energies -1529.554315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 3.9059 5.2475 6.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1772 -189.2473 -191.6462 -4.4683 -2.7626 -15.5060

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