GENERAL INFO

Title: 000096492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 6
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: -837.380327327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 1.0184 -1.1344 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8474 -87.5307 -99.3691 4.1264 -18.1044 -2.2103

JOB |

Energies

Energy Value Units
SCF Done: -837.380305153 Eh
Zero-point correction 0.186241 Eh
Thermal correction to Energy 0.202713 Eh
Thermal correction to Enthalpy 0.203657 Eh
Thermal correction to Gibbs Free Energy 0.138139 Eh
Sum of electronic and zero-point Energies -837.194064 Eh
Sum of electronic and thermal Energies -837.177592 Eh
Sum of electronic and thermal Enthalpies -837.176648 Eh
Sum of electronic and thermal Free Energies -837.242166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5189 -1.2218 -0.8369 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3759 -87.3598 -98.4054 8.1030 17.4498 -0.0778

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