GENERAL INFO

Title: TS_Dinaphtho_pentalene_1Fα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12F2
Calculation type: Geometry optimization TS
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1121.25809630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.4915 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0907 -120.8650 -133.3873 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1121.25809630 Eh
Zero-point correction 0.282441 Eh
Thermal correction to Energy 0.300366 Eh
Thermal correction to Enthalpy 0.301310 Eh
Thermal correction to Gibbs Free Energy 0.237023 Eh
Sum of electronic and zero-point Energies -1120.975655 Eh
Sum of electronic and thermal Energies -1120.957731 Eh
Sum of electronic and thermal Enthalpies -1120.956786 Eh
Sum of electronic and thermal Free Energies -1121.021074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.4915 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0907 -120.8650 -133.3873 0.0000 0.0000 0.0000

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