GENERAL INFO

Title: 000005691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1490.74617212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2780 -0.1261 4.3892 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5169 -185.7412 -178.9441 -2.5776 2.5687 -21.7777

JOB |

Energies

Energy Value Units
SCF Done: -1490.74629395 Eh
Zero-point correction 0.427951 Eh
Thermal correction to Energy 0.456929 Eh
Thermal correction to Enthalpy 0.457873 Eh
Thermal correction to Gibbs Free Energy 0.368689 Eh
Sum of electronic and zero-point Energies -1490.318343 Eh
Sum of electronic and thermal Energies -1490.289365 Eh
Sum of electronic and thermal Enthalpies -1490.288421 Eh
Sum of electronic and thermal Free Energies -1490.377605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 0.4309 4.3665 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8281 -187.4520 -179.3637 -6.3479 -6.8635 20.4056

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