GENERAL INFO

Title: 000028404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23189
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: -1486.37703984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2289 0.8579 4.1526 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9058 -161.6348 -179.9148 5.8169 -7.1578 8.8988

JOB |

Energies

Energy Value Units
SCF Done: -1486.37699227 Eh
Zero-point correction 0.368718 Eh
Thermal correction to Energy 0.395376 Eh
Thermal correction to Enthalpy 0.396320 Eh
Thermal correction to Gibbs Free Energy 0.310026 Eh
Sum of electronic and zero-point Energies -1486.008274 Eh
Sum of electronic and thermal Energies -1485.981617 Eh
Sum of electronic and thermal Enthalpies -1485.980672 Eh
Sum of electronic and thermal Free Energies -1486.066967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0273 2.1513 -3.7699 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3358 -179.0562 -163.5330 -8.2989 0.9871 10.8457

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