GENERAL INFO

Title: 000015560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -911.634812810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.4024 -0.0199 0.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1206 -94.3758 -90.4086 -0.5806 -7.8028 0.3609

JOB |

Energies

Energy Value Units
SCF Done: -911.634733564 Eh
Zero-point correction 0.184769 Eh
Thermal correction to Energy 0.201647 Eh
Thermal correction to Enthalpy 0.202592 Eh
Thermal correction to Gibbs Free Energy 0.136199 Eh
Sum of electronic and zero-point Energies -911.449965 Eh
Sum of electronic and thermal Energies -911.433086 Eh
Sum of electronic and thermal Enthalpies -911.432142 Eh
Sum of electronic and thermal Free Energies -911.498534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.4029 -0.0129 0.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2657 -94.3960 -88.2387 0.0076 8.7463 -0.0239

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