GENERAL INFO

Title: /PathA TSA7A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5048
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C11H6Co2O7
Calculation type: Geometry optimization TS
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3714.45945011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 1.4644 -0.4777 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6488 -125.3076 -132.1527 4.1906 -5.0956 -0.8566

JOB |

Energies

Energy Value Units
SCF Done: -3714.45945011 Eh
Zero-point correction 0.147653 Eh
Thermal correction to Energy 0.169506 Eh
Thermal correction to Enthalpy 0.170450 Eh
Thermal correction to Gibbs Free Energy 0.095545 Eh
Sum of electronic and zero-point Energies -3714.311798 Eh
Sum of electronic and thermal Energies -3714.289944 Eh
Sum of electronic and thermal Enthalpies -3714.289000 Eh
Sum of electronic and thermal Free Energies -3714.363905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 1.4644 -0.4777 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6487 -125.3075 -132.1526 4.1906 -5.0956 -0.8566

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