GENERAL INFO

Title: Left_Dinaphtho_pentalene_1Fβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471933
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: -1121.26442249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6153 -0.3932 0.0000 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3514 -122.4966 -156.8197 -1.7953 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1121.26442249 Eh
Zero-point correction 0.283633 Eh
Thermal correction to Energy 0.301659 Eh
Thermal correction to Enthalpy 0.302603 Eh
Thermal correction to Gibbs Free Energy 0.237245 Eh
Sum of electronic and zero-point Energies -1120.980790 Eh
Sum of electronic and thermal Energies -1120.962764 Eh
Sum of electronic and thermal Enthalpies -1120.961820 Eh
Sum of electronic and thermal Free Energies -1121.027177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6153 -0.3932 0.0000 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3515 -122.4966 -156.8197 -1.7953 0.0000 0.0000

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