GENERAL INFO

Title: 000073648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1374.15045701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2285 0.0509 -0.2978 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4414 -158.5984 -162.0804 19.6863 -0.4188 7.0573

JOB |

Energies

Energy Value Units
SCF Done: -1374.15046954 Eh
Zero-point correction 0.362859 Eh
Thermal correction to Energy 0.390895 Eh
Thermal correction to Enthalpy 0.391839 Eh
Thermal correction to Gibbs Free Energy 0.302831 Eh
Sum of electronic and zero-point Energies -1373.787611 Eh
Sum of electronic and thermal Energies -1373.759574 Eh
Sum of electronic and thermal Enthalpies -1373.758630 Eh
Sum of electronic and thermal Free Energies -1373.847638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 0.0159 -0.3276 4.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8440 -158.6990 -162.5193 19.8085 1.0260 -6.7817

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