GENERAL INFO

Title: 1_A-B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501089
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C10H17
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: -390.945782957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3898 0.0325 -1.1164 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4174 -50.6549 -51.2291 1.5612 1.6771 -0.3034

JOB |

Energies

Energy Value Units
SCF Done: -390.945782957 Eh
Zero-point correction 0.246922 Eh
Thermal correction to Energy 0.257292 Eh
Thermal correction to Enthalpy 0.258236 Eh
Thermal correction to Gibbs Free Energy 0.212035 Eh
Sum of electronic and zero-point Energies -390.698861 Eh
Sum of electronic and thermal Energies -390.688491 Eh
Sum of electronic and thermal Enthalpies -390.687547 Eh
Sum of electronic and thermal Free Energies -390.733748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3898 0.0325 -1.1164 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4174 -50.6548 -51.2291 1.5612 1.6771 -0.3034

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