GENERAL INFO

Title: 000000346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 7
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: -992.199678565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0526 -5.9486 -0.7229 6.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9700 -94.5540 -111.0646 3.9770 -8.7372 2.0183

JOB |

Energies

Energy Value Units
SCF Done: -992.199677002 Eh
Zero-point correction 0.272047 Eh
Thermal correction to Energy 0.290812 Eh
Thermal correction to Enthalpy 0.291756 Eh
Thermal correction to Gibbs Free Energy 0.224627 Eh
Sum of electronic and zero-point Energies -991.927630 Eh
Sum of electronic and thermal Energies -991.908865 Eh
Sum of electronic and thermal Enthalpies -991.907921 Eh
Sum of electronic and thermal Free Energies -991.975050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1357 5.9426 -0.4965 6.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1499 -94.7415 -111.6539 2.8182 9.0807 -1.2404

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