GENERAL INFO

Title: 000226345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O6
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: -1069.27972064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4845 -2.6971 -5.0909 6.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2827 -137.4010 -117.7085 -6.5224 1.6564 -2.4814

JOB |

Energies

Energy Value Units
SCF Done: -1069.27970285 Eh
Zero-point correction 0.288667 Eh
Thermal correction to Energy 0.310214 Eh
Thermal correction to Enthalpy 0.311158 Eh
Thermal correction to Gibbs Free Energy 0.236238 Eh
Sum of electronic and zero-point Energies -1068.991036 Eh
Sum of electronic and thermal Energies -1068.969489 Eh
Sum of electronic and thermal Enthalpies -1068.968545 Eh
Sum of electronic and thermal Free Energies -1069.043464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5117 0.7478 5.6962 6.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3076 -135.0367 -121.5888 4.5816 -0.0315 -8.5671

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