GENERAL INFO

Title: 10_E2-F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501116
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: -586.289611175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5484 1.2899 0.3332 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0568 -77.2945 -83.4502 2.0820 0.0233 -0.2867

JOB |

Energies

Energy Value Units
SCF Done: -586.289611175 Eh
Zero-point correction 0.372428 Eh
Thermal correction to Energy 0.386751 Eh
Thermal correction to Enthalpy 0.387695 Eh
Thermal correction to Gibbs Free Energy 0.333541 Eh
Sum of electronic and zero-point Energies -585.917184 Eh
Sum of electronic and thermal Energies -585.902860 Eh
Sum of electronic and thermal Enthalpies -585.901916 Eh
Sum of electronic and thermal Free Energies -585.956070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5484 1.2899 0.3332 4.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0567 -77.2944 -83.4502 2.0820 0.0233 -0.2867

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