GENERAL INFO

Title: /geo_opt 3d_prep_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311879
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C31H19F3
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1492.03075471 Eh

Spin

S^2

S**2 before annihilation = 2.0211

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5436 0.6371 -0.0628 5.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2382 -171.3533 -197.4358 4.2494 1.3736 4.7308

JOB |

Energies

Energy Value Units
SCF Done: -1492.03075471 Eh
Zero-point correction 0.405980 Eh
Thermal correction to Energy 0.432116 Eh
Thermal correction to Enthalpy 0.433060 Eh
Thermal correction to Gibbs Free Energy 0.346002 Eh
Sum of electronic and zero-point Energies -1491.624774 Eh
Sum of electronic and thermal Energies -1491.598639 Eh
Sum of electronic and thermal Enthalpies -1491.597694 Eh
Sum of electronic and thermal Free Energies -1491.684753 Eh

Spin

S^2

S**2 before annihilation = 2.0211

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5436 0.6371 -0.0628 5.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2382 -171.3533 -197.4358 4.2494 1.3736 4.7308

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