GENERAL INFO

Title: 000297684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.924950607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0071 2.6183 -0.1148 3.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7531 -111.8469 -111.4946 4.8045 -8.5753 -4.0672

JOB |

Energies

Energy Value Units
SCF Done: -953.924892694 Eh
Zero-point correction 0.252499 Eh
Thermal correction to Energy 0.270119 Eh
Thermal correction to Enthalpy 0.271063 Eh
Thermal correction to Gibbs Free Energy 0.205960 Eh
Sum of electronic and zero-point Energies -953.672394 Eh
Sum of electronic and thermal Energies -953.654774 Eh
Sum of electronic and thermal Enthalpies -953.653829 Eh
Sum of electronic and thermal Free Energies -953.718933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8758 2.7372 -0.3880 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2050 -110.9461 -113.7602 -6.7873 -7.1079 4.0315

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