GENERAL INFO

Title: /Reactant_Structures 2-methylfuran-3,4-dicarboxylic_acid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328508
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C7H6O5
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -645.781818106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2493 -3.4550 0.3484 4.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0156 -67.5846 -69.3301 8.7340 -0.5996 0.5921

JOB |

Energies

Energy Value Units
SCF Done: -645.781818106 Eh
Zero-point correction 0.129748 Eh
Thermal correction to Energy 0.140704 Eh
Thermal correction to Enthalpy 0.141649 Eh
Thermal correction to Gibbs Free Energy 0.091814 Eh
Sum of electronic and zero-point Energies -645.652070 Eh
Sum of electronic and thermal Energies -645.641114 Eh
Sum of electronic and thermal Enthalpies -645.640170 Eh
Sum of electronic and thermal Free Energies -645.690004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2493 -3.4550 0.3484 4.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0156 -67.5846 -69.3301 8.7340 -0.5996 0.5921

Report data Creative Commons License
This HTML file Creative Commons License