GENERAL INFO

Title: 000131704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1451.52906861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1029 1.9888 -1.1449 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4537 -203.3676 -185.1617 14.4545 2.5759 -11.4815

JOB |

Energies

Energy Value Units
SCF Done: -1451.52897274 Eh
Zero-point correction 0.401668 Eh
Thermal correction to Energy 0.428785 Eh
Thermal correction to Enthalpy 0.429730 Eh
Thermal correction to Gibbs Free Energy 0.341283 Eh
Sum of electronic and zero-point Energies -1451.127304 Eh
Sum of electronic and thermal Energies -1451.100187 Eh
Sum of electronic and thermal Enthalpies -1451.099243 Eh
Sum of electronic and thermal Free Energies -1451.187690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0401 -2.2743 -0.7763 4.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3278 -200.9378 -184.9378 20.0044 -8.2944 9.9305

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