GENERAL INFO

Title: TS_Dinaphtho_pentalene_NH2β
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H16N2
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1033.46848718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0919 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9987 -101.6151 -126.1761 20.2048 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1033.46848718 Eh
Zero-point correction 0.330830 Eh
Thermal correction to Energy 0.350163 Eh
Thermal correction to Enthalpy 0.351107 Eh
Thermal correction to Gibbs Free Energy 0.284340 Eh
Sum of electronic and zero-point Energies -1033.137657 Eh
Sum of electronic and thermal Energies -1033.118324 Eh
Sum of electronic and thermal Enthalpies -1033.117380 Eh
Sum of electronic and thermal Free Energies -1033.184148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0919 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9987 -101.6151 -126.1761 20.2048 0.0000 0.0000

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