GENERAL INFO

Title: 000190120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 9
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: -1297.11868064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8229 -4.0520 0.4123 7.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1248 -153.0528 -131.7692 7.9482 10.2139 9.6963

JOB |

Energies

Energy Value Units
SCF Done: -1297.11863631 Eh
Zero-point correction 0.346505 Eh
Thermal correction to Energy 0.371138 Eh
Thermal correction to Enthalpy 0.372083 Eh
Thermal correction to Gibbs Free Energy 0.291538 Eh
Sum of electronic and zero-point Energies -1296.772132 Eh
Sum of electronic and thermal Energies -1296.747498 Eh
Sum of electronic and thermal Enthalpies -1296.746554 Eh
Sum of electronic and thermal Free Energies -1296.827099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6180 -1.1556 4.2447 7.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4924 -133.0118 -153.6182 14.8722 -3.4718 5.0816

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