GENERAL INFO

Title: /products CoNa2-prod-noBenbb-reBen2-tight-disp-F-reopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216836
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C36H12CoF20Na2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3844.59621195 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.2198 -0.2070 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3811 -363.1873 -359.9574 -1.8606 -2.2559 0.0586

JOB |

Energies

Energy Value Units
SCF Done: -3844.59621195 Eh
Zero-point correction 0.406901 Eh
Thermal correction to Energy 0.463493 Eh
Thermal correction to Enthalpy 0.464438 Eh
Thermal correction to Gibbs Free Energy 0.303615 Eh
Sum of electronic and zero-point Energies -3844.189310 Eh
Sum of electronic and thermal Energies -3844.132718 Eh
Sum of electronic and thermal Enthalpies -3844.131774 Eh
Sum of electronic and thermal Free Energies -3844.292597 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.2198 -0.2070 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3811 -363.1873 -359.9574 -1.8606 -2.2559 0.0586

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