GENERAL INFO

Title: 000253213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O7
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: -837.643020152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -0.2574 -4.1172 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9756 -78.5378 -90.6149 -8.2316 0.6519 -3.8274

JOB |

Energies

Energy Value Units
SCF Done: -837.642989671 Eh
Zero-point correction 0.201270 Eh
Thermal correction to Energy 0.218601 Eh
Thermal correction to Enthalpy 0.219545 Eh
Thermal correction to Gibbs Free Energy 0.154446 Eh
Sum of electronic and zero-point Energies -837.441720 Eh
Sum of electronic and thermal Energies -837.424389 Eh
Sum of electronic and thermal Enthalpies -837.423445 Eh
Sum of electronic and thermal Free Energies -837.488544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 1.3735 -3.8269 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0274 -81.6152 -89.1516 -7.9994 -2.5032 5.6887

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