GENERAL INFO

Title: TS_Dinaphtho_pentalene_CNβ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C26H12N2
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: -1107.25262297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6323 0.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6334 -282.1604 -129.7727 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1107.25262297 Eh
Zero-point correction 0.294857 Eh
Thermal correction to Energy 0.314722 Eh
Thermal correction to Enthalpy 0.315667 Eh
Thermal correction to Gibbs Free Energy 0.246473 Eh
Sum of electronic and zero-point Energies -1106.957766 Eh
Sum of electronic and thermal Energies -1106.937901 Eh
Sum of electronic and thermal Enthalpies -1106.936956 Eh
Sum of electronic and thermal Free Energies -1107.006150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6322 0.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6334 -282.1605 -129.7727 0.0000 0.0000 0.0000

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