GENERAL INFO

Title: 000008545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -988.867381664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 -0.2384 -0.6243 0.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8364 -89.5554 -110.8136 -7.8352 9.1316 6.5370

JOB |

Energies

Energy Value Units
SCF Done: -988.867359795 Eh
Zero-point correction 0.213096 Eh
Thermal correction to Energy 0.234159 Eh
Thermal correction to Enthalpy 0.235103 Eh
Thermal correction to Gibbs Free Energy 0.160418 Eh
Sum of electronic and zero-point Energies -988.654264 Eh
Sum of electronic and thermal Energies -988.633201 Eh
Sum of electronic and thermal Enthalpies -988.632256 Eh
Sum of electronic and thermal Free Energies -988.706942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7367 -0.1422 0.6443 0.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5947 -91.3606 -111.2791 5.9987 7.3235 -7.8271

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