GENERAL INFO

Title: Right_Dinaphtho_pentalene_2CCH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471946
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C28H14
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: -1075.05706529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 -0.7122 -0.3889 0.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9127 -129.4250 -168.9653 2.3051 -4.0385 -1.8354

JOB |

Energies

Energy Value Units
SCF Done: -1075.05706529 Eh
Zero-point correction 0.318965 Eh
Thermal correction to Energy 0.339453 Eh
Thermal correction to Enthalpy 0.340397 Eh
Thermal correction to Gibbs Free Energy 0.270349 Eh
Sum of electronic and zero-point Energies -1074.738100 Eh
Sum of electronic and thermal Energies -1074.717613 Eh
Sum of electronic and thermal Enthalpies -1074.716668 Eh
Sum of electronic and thermal Free Energies -1074.786716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 -0.7122 -0.3889 0.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9127 -129.4250 -168.9653 2.3051 -4.0385 -1.8354

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