GENERAL INFO

Title: 11_H2-I1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501119
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: -781.609851192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5807 2.7576 -0.5165 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9116 -103.1628 -115.5796 -1.2215 -0.6897 -2.1292

JOB |

Energies

Energy Value Units
SCF Done: -781.609851192 Eh
Zero-point correction 0.493885 Eh
Thermal correction to Energy 0.513657 Eh
Thermal correction to Enthalpy 0.514601 Eh
Thermal correction to Gibbs Free Energy 0.448458 Eh
Sum of electronic and zero-point Energies -781.115966 Eh
Sum of electronic and thermal Energies -781.096194 Eh
Sum of electronic and thermal Enthalpies -781.095250 Eh
Sum of electronic and thermal Free Energies -781.161393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5807 2.7576 -0.5165 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9116 -103.1628 -115.5796 -1.2215 -0.6897 -2.1292

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