GENERAL INFO

Title: 7_C2-E2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501107
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C20H33
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: -781.564382504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2165 -0.1634 0.4024 9.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2126 -106.4181 -114.4809 4.0444 -0.9224 -0.8405

JOB |

Energies

Energy Value Units
SCF Done: -781.564382504 Eh
Zero-point correction 0.489981 Eh
Thermal correction to Energy 0.510438 Eh
Thermal correction to Enthalpy 0.511383 Eh
Thermal correction to Gibbs Free Energy 0.443345 Eh
Sum of electronic and zero-point Energies -781.074401 Eh
Sum of electronic and thermal Energies -781.053944 Eh
Sum of electronic and thermal Enthalpies -781.053000 Eh
Sum of electronic and thermal Free Energies -781.121037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2165 -0.1634 0.4024 9.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2126 -106.4181 -114.4809 4.0444 -0.9224 -0.8405

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