GENERAL INFO

Title: 000184358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 10
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: -1486.46732682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3481 -0.7953 0.8500 7.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2359 -184.3299 -172.8634 -11.0717 -13.4273 2.1128

JOB |

Energies

Energy Value Units
SCF Done: -1486.46740530 Eh
Zero-point correction 0.368881 Eh
Thermal correction to Energy 0.395521 Eh
Thermal correction to Enthalpy 0.396465 Eh
Thermal correction to Gibbs Free Energy 0.312342 Eh
Sum of electronic and zero-point Energies -1486.098524 Eh
Sum of electronic and thermal Energies -1486.071884 Eh
Sum of electronic and thermal Enthalpies -1486.070940 Eh
Sum of electronic and thermal Free Energies -1486.155064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2786 -1.3442 0.7556 7.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8492 -184.6222 -171.6888 -3.9428 -18.4131 -3.3535

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