GENERAL INFO

Title: /PathA A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5056
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C7H2Co2O5
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3409.32724192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 -1.8301 0.0000 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8542 -94.1737 -93.4352 -2.5710 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3409.32724192 Eh
Zero-point correction 0.071285 Eh
Thermal correction to Energy 0.087135 Eh
Thermal correction to Enthalpy 0.088079 Eh
Thermal correction to Gibbs Free Energy 0.025910 Eh
Sum of electronic and zero-point Energies -3409.255956 Eh
Sum of electronic and thermal Energies -3409.240107 Eh
Sum of electronic and thermal Enthalpies -3409.239163 Eh
Sum of electronic and thermal Free Energies -3409.301332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 -1.8301 0.0000 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8542 -94.1737 -93.4352 -2.5710 0.0000 0.0000

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