GENERAL INFO

Title: 7_E2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501109
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C20H33
Calculation type: Geometry optimization Minimum
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: -781.619777789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2117 3.3574 0.1741 6.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0599 -100.0439 -117.1838 -4.0051 1.4846 0.4701

JOB |

Energies

Energy Value Units
SCF Done: -781.619777789 Eh
Zero-point correction 0.493317 Eh
Thermal correction to Energy 0.514089 Eh
Thermal correction to Enthalpy 0.515033 Eh
Thermal correction to Gibbs Free Energy 0.446519 Eh
Sum of electronic and zero-point Energies -781.126461 Eh
Sum of electronic and thermal Energies -781.105689 Eh
Sum of electronic and thermal Enthalpies -781.104745 Eh
Sum of electronic and thermal Free Energies -781.173259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2117 3.3575 0.1741 6.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0599 -100.0439 -117.1838 -4.0051 1.4846 0.4701

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