GENERAL INFO

Title: 000003568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 8
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: -1220.76562359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2875 1.3672 -4.7210 8.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4798 -114.0814 -137.7745 9.0718 5.7768 -8.7521

JOB |

Energies

Energy Value Units
SCF Done: -1220.76563455 Eh
Zero-point correction 0.318182 Eh
Thermal correction to Energy 0.342775 Eh
Thermal correction to Enthalpy 0.343720 Eh
Thermal correction to Gibbs Free Energy 0.264611 Eh
Sum of electronic and zero-point Energies -1220.447453 Eh
Sum of electronic and thermal Energies -1220.422859 Eh
Sum of electronic and thermal Enthalpies -1220.421915 Eh
Sum of electronic and thermal Free Energies -1220.501024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2319 0.3037 4.9870 8.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1925 -119.4655 -137.3044 -11.5986 -3.8979 -11.5409

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