GENERAL INFO

Title: /Reaction_mechanism Alkene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C5H10
Calculation type: Single point Minimum
Method(s): RM06L
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -196.357144090 Eh
Zero-point correction 0.136566 Eh
Thermal correction to Energy 0.143129 Eh
Thermal correction to Enthalpy 0.144073 Eh
Thermal correction to Gibbs Free Energy 0.106789 Eh
Sum of electronic and zero-point Energies -196.220578 Eh
Sum of electronic and thermal Energies -196.214015 Eh
Sum of electronic and thermal Enthalpies -196.213071 Eh
Sum of electronic and thermal Free Energies -196.250355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 0.0525 0.0829 0.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4834 -32.4563 -33.8214 -0.1041 0.4999 0.9319

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