GENERAL INFO

Title: TS_Dinaphtho_pentalene_Mol2_NO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H12N2O4
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: -1331.75573468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6095 0.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6553 -295.2954 -145.9276 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1331.75573468 Eh
Zero-point correction 0.302968 Eh
Thermal correction to Energy 0.324387 Eh
Thermal correction to Enthalpy 0.325332 Eh
Thermal correction to Gibbs Free Energy 0.251403 Eh
Sum of electronic and zero-point Energies -1331.452767 Eh
Sum of electronic and thermal Energies -1331.431347 Eh
Sum of electronic and thermal Enthalpies -1331.430403 Eh
Sum of electronic and thermal Free Energies -1331.504332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6095 0.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6553 -295.2954 -145.9276 0.0000 0.0000 0.0000

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