GENERAL INFO

Title: 000028321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23139
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: -911.620633270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4576 -1.9903 -1.3339 2.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6209 -85.9218 -98.3278 3.7251 -1.1455 8.0938

JOB |

Energies

Energy Value Units
SCF Done: -911.620723338 Eh
Zero-point correction 0.183082 Eh
Thermal correction to Energy 0.200274 Eh
Thermal correction to Enthalpy 0.201218 Eh
Thermal correction to Gibbs Free Energy 0.136728 Eh
Sum of electronic and zero-point Energies -911.437642 Eh
Sum of electronic and thermal Energies -911.420450 Eh
Sum of electronic and thermal Enthalpies -911.419505 Eh
Sum of electronic and thermal Free Energies -911.483995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 -1.8154 -1.3216 2.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2529 -84.3238 -98.3510 4.4718 -1.6075 8.2147

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