GENERAL INFO

Title: 4_5-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501098
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization TS
Method(s): mpw1pw91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.280455826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3418 2.6556 1.3257 5.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6697 -73.5977 -85.4117 5.4143 -0.0960 0.8597

JOB |

Energies

Energy Value Units
SCF Done: -586.280455826 Eh
Zero-point correction 0.368285 Eh
Thermal correction to Energy 0.383698 Eh
Thermal correction to Enthalpy 0.384642 Eh
Thermal correction to Gibbs Free Energy 0.326647 Eh
Sum of electronic and zero-point Energies -585.912171 Eh
Sum of electronic and thermal Energies -585.896758 Eh
Sum of electronic and thermal Enthalpies -585.895814 Eh
Sum of electronic and thermal Free Energies -585.953808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3418 2.6556 1.3257 5.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6696 -73.5977 -85.4117 5.4143 -0.0960 0.8597

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