GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443365
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C4H6
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -155.875008649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2279 -0.0003 0.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2380 -23.7705 -25.2357 -0.0005 1.4007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -155.875008649 Eh
Zero-point correction 0.085039 Eh
Thermal correction to Energy 0.088766 Eh
Thermal correction to Enthalpy 0.089710 Eh
Thermal correction to Gibbs Free Energy 0.059402 Eh
Sum of electronic and zero-point Energies -155.789970 Eh
Sum of electronic and thermal Energies -155.786243 Eh
Sum of electronic and thermal Enthalpies -155.785299 Eh
Sum of electronic and thermal Free Energies -155.815607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2279 -0.0003 0.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2380 -23.7705 -25.2357 -0.0005 1.4007 0.0006

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