GENERAL INFO

Title: TS_1_5_H_shift_in_pentadiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480234
Program: Gaussian 16 ES64L-G16RevC.01
Author: Marques Laranjeira, Jorge Diogo
Formula: C5H8
Calculation type: Single point Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -195.063934302 Eh
Zero-point correction 0.106612 Eh
Thermal correction to Energy 0.111406 Eh
Thermal correction to Enthalpy 0.112350 Eh
Thermal correction to Gibbs Free Energy 0.079247 Eh
Sum of electronic and zero-point Energies -194.957322 Eh
Sum of electronic and thermal Energies -194.952529 Eh
Sum of electronic and thermal Enthalpies -194.951585 Eh
Sum of electronic and thermal Free Energies -194.984688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2387 -0.1273 0.0000 0.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3533 -30.6100 -31.1473 -1.4098 -0.0000 0.0000

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