GENERAL INFO

Title: Left_Dinaphtho_pentalene_1Fα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471909
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12F2
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

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1121.26123781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 2.5411 0.0000 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6613 -134.8237 -156.9613 1.2709 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1121.26123781 Eh
Zero-point correction 0.284769 Eh
Thermal correction to Energy 0.302838 Eh
Thermal correction to Enthalpy 0.303782 Eh
Thermal correction to Gibbs Free Energy 0.238615 Eh
Sum of electronic and zero-point Energies -1120.976469 Eh
Sum of electronic and thermal Energies -1120.958400 Eh
Sum of electronic and thermal Enthalpies -1120.957456 Eh
Sum of electronic and thermal Free Energies -1121.022623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 2.5411 0.0000 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6612 -134.8237 -156.9613 1.2709 0.0000 0.0000

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