GENERAL INFO

Title: 13_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501126
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: -781.614123473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 0.6369 0.0340 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1466 -107.3709 -116.1554 0.4746 0.0556 0.1406

JOB |

Energies

Energy Value Units
SCF Done: -781.614123473 Eh
Zero-point correction 0.493145 Eh
Thermal correction to Energy 0.513404 Eh
Thermal correction to Enthalpy 0.514349 Eh
Thermal correction to Gibbs Free Energy 0.447014 Eh
Sum of electronic and zero-point Energies -781.120979 Eh
Sum of electronic and thermal Energies -781.100719 Eh
Sum of electronic and thermal Enthalpies -781.099775 Eh
Sum of electronic and thermal Free Energies -781.167109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 0.6369 0.0340 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1467 -107.3709 -116.1554 0.4745 0.0556 0.1406

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