GENERAL INFO

Title: 3_D2-E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501095
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: -781.580732691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4517 -0.0662 0.2621 6.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5315 -105.2112 -110.0785 -0.3840 0.4598 2.1523

JOB |

Energies

Energy Value Units
SCF Done: -781.580732691 Eh
Zero-point correction 0.491771 Eh
Thermal correction to Energy 0.511974 Eh
Thermal correction to Enthalpy 0.512918 Eh
Thermal correction to Gibbs Free Energy 0.446845 Eh
Sum of electronic and zero-point Energies -781.088962 Eh
Sum of electronic and thermal Energies -781.068759 Eh
Sum of electronic and thermal Enthalpies -781.067814 Eh
Sum of electronic and thermal Free Energies -781.133888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4517 -0.0662 0.2621 6.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5315 -105.2112 -110.0785 -0.3840 0.4598 2.1523

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