GENERAL INFO

Title: 000034059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1527.61697967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -3.6401 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0460 -187.7356 -182.2983 10.0727 -0.0045 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1527.61698868 Eh
Zero-point correction 0.409709 Eh
Thermal correction to Energy 0.440317 Eh
Thermal correction to Enthalpy 0.441261 Eh
Thermal correction to Gibbs Free Energy 0.348524 Eh
Sum of electronic and zero-point Energies -1527.207280 Eh
Sum of electronic and thermal Energies -1527.176672 Eh
Sum of electronic and thermal Enthalpies -1527.175728 Eh
Sum of electronic and thermal Free Energies -1527.268465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0006 3.6401 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9359 -187.8457 -181.8244 -9.6611 0.0046 -0.0039

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