GENERAL INFO

Title: Transition_State_pentalene_2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471950
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.761214740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0300 0.0000 0.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5821 -115.4979 -147.2051 0.0000 -3.4027 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -922.761214740 Eh
Zero-point correction 0.297881 Eh
Thermal correction to Energy 0.313770 Eh
Thermal correction to Enthalpy 0.314714 Eh
Thermal correction to Gibbs Free Energy 0.254880 Eh
Sum of electronic and zero-point Energies -922.463333 Eh
Sum of electronic and thermal Energies -922.447445 Eh
Sum of electronic and thermal Enthalpies -922.446501 Eh
Sum of electronic and thermal Free Energies -922.506335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0300 0.0000 0.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5821 -115.4979 -147.2051 0.0000 -3.4027 0.0000

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