GENERAL INFO

Title: 000188105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1295.92578262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1377 -2.3332 3.4118 5.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7619 -131.7672 -142.0589 4.0325 7.7434 -9.1104

JOB |

Energies

Energy Value Units
SCF Done: -1295.92576789 Eh
Zero-point correction 0.323783 Eh
Thermal correction to Energy 0.348239 Eh
Thermal correction to Enthalpy 0.349183 Eh
Thermal correction to Gibbs Free Energy 0.268887 Eh
Sum of electronic and zero-point Energies -1295.601985 Eh
Sum of electronic and thermal Energies -1295.577529 Eh
Sum of electronic and thermal Enthalpies -1295.576584 Eh
Sum of electronic and thermal Free Energies -1295.656881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6800 3.4153 1.3119 5.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6008 -127.5167 -147.1022 -4.5958 -8.0050 -3.6815

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