GENERAL INFO

Title: 000145659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 7
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: -1298.98414977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8370 5.3674 -0.7930 6.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8686 -159.3002 -151.5041 10.1805 -2.6728 -1.6314

JOB |

Energies

Energy Value Units
SCF Done: -1298.98415131 Eh
Zero-point correction 0.358793 Eh
Thermal correction to Energy 0.386183 Eh
Thermal correction to Enthalpy 0.387128 Eh
Thermal correction to Gibbs Free Energy 0.298765 Eh
Sum of electronic and zero-point Energies -1298.625358 Eh
Sum of electronic and thermal Energies -1298.597968 Eh
Sum of electronic and thermal Enthalpies -1298.597024 Eh
Sum of electronic and thermal Free Energies -1298.685386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 4.8720 2.5321 6.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1285 -154.9500 -156.1351 11.1127 3.9570 -4.5686

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