GENERAL INFO

Title: Right_Dinaphtho_pentalene_2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14
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: -922.772613442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1789 -0.1091 -0.2897 0.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5861 -118.7912 -146.6436 1.5829 -4.4264 -0.8125

JOB |

Energies

Energy Value Units
SCF Done: -922.772613442 Eh
Zero-point correction 0.300767 Eh
Thermal correction to Energy 0.316751 Eh
Thermal correction to Enthalpy 0.317696 Eh
Thermal correction to Gibbs Free Energy 0.257727 Eh
Sum of electronic and zero-point Energies -922.471846 Eh
Sum of electronic and thermal Energies -922.455862 Eh
Sum of electronic and thermal Enthalpies -922.454918 Eh
Sum of electronic and thermal Free Energies -922.514887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1789 -0.1091 -0.2897 0.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5861 -118.7912 -146.6436 1.5829 -4.4264 -0.8125

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