GENERAL INFO

Title: 15_7-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501131
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

JOB |

Energies

Energy Value Units
SCF Done: -586.227553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3635 4.0684 0.8818 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4937 -69.2036 -86.9851 4.4380 2.4351 -0.6676

JOB |

Energies

Energy Value Units
SCF Done: -586.227553215 Eh
Zero-point correction 0.367084 Eh
Thermal correction to Energy 0.382551 Eh
Thermal correction to Enthalpy 0.383495 Eh
Thermal correction to Gibbs Free Energy 0.325984 Eh
Sum of electronic and zero-point Energies -585.860469 Eh
Sum of electronic and thermal Energies -585.845003 Eh
Sum of electronic and thermal Enthalpies -585.844058 Eh
Sum of electronic and thermal Free Energies -585.901569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3635 4.0684 0.8818 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4937 -69.2036 -86.9851 4.4380 2.4351 -0.6676

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