GENERAL INFO

Title: TS_Dinaphtho_pentalene_2CCH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471947
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C28H14
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: -1075.04765861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3912 0.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9411 -140.1301 -122.8639 -0.5743 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1075.04765861 Eh
Zero-point correction 0.315815 Eh
Thermal correction to Energy 0.336249 Eh
Thermal correction to Enthalpy 0.337193 Eh
Thermal correction to Gibbs Free Energy 0.267899 Eh
Sum of electronic and zero-point Energies -1074.731844 Eh
Sum of electronic and thermal Energies -1074.711409 Eh
Sum of electronic and thermal Enthalpies -1074.710465 Eh
Sum of electronic and thermal Free Energies -1074.779760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3912 0.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9411 -140.1301 -122.8638 -0.5743 0.0000 0.0000

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