GENERAL INFO

Title: Right_Dinaphtho_pentalene_2F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471943
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1121.25338047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6220 -3.1170 -0.2263 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6728 -141.9404 -153.5835 2.5931 -3.2297 -0.4818

JOB |

Energies

Energy Value Units
SCF Done: -1121.25338047 Eh
Zero-point correction 0.285199 Eh
Thermal correction to Energy 0.303063 Eh
Thermal correction to Enthalpy 0.304007 Eh
Thermal correction to Gibbs Free Energy 0.239739 Eh
Sum of electronic and zero-point Energies -1120.968182 Eh
Sum of electronic and thermal Energies -1120.950317 Eh
Sum of electronic and thermal Enthalpies -1120.949373 Eh
Sum of electronic and thermal Free Energies -1121.013641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6220 -3.1170 -0.2263 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6728 -141.9404 -153.5835 2.5931 -3.2297 -0.4818

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