GENERAL INFO

Title: TS_Dinaphtho_pentalene_1Hα
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471914
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C24H14
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: -922.770188321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0808 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3989 -117.4881 -116.0695 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -922.770188321 Eh
Zero-point correction 0.297570 Eh
Thermal correction to Energy 0.313705 Eh
Thermal correction to Enthalpy 0.314649 Eh
Thermal correction to Gibbs Free Energy 0.254448 Eh
Sum of electronic and zero-point Energies -922.472618 Eh
Sum of electronic and thermal Energies -922.456484 Eh
Sum of electronic and thermal Enthalpies -922.455539 Eh
Sum of electronic and thermal Free Energies -922.515740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0808 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3989 -117.4880 -116.0695 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License