GENERAL INFO

Title: 000162823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 12
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: -1641.50267515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5174 3.1319 1.8218 3.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2348 -181.5919 -187.0714 -4.5558 5.6494 2.3425

JOB |

Energies

Energy Value Units
SCF Done: -1641.50247342 Eh
Zero-point correction 0.465423 Eh
Thermal correction to Energy 0.496662 Eh
Thermal correction to Enthalpy 0.497606 Eh
Thermal correction to Gibbs Free Energy 0.402127 Eh
Sum of electronic and zero-point Energies -1641.037050 Eh
Sum of electronic and thermal Energies -1641.005811 Eh
Sum of electronic and thermal Enthalpies -1641.004867 Eh
Sum of electronic and thermal Free Energies -1641.100347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 -3.0792 -1.7718 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7299 -182.7509 -187.3074 7.0795 -5.4031 2.8789

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