GENERAL INFO

Title: 14_A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501129
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: -781.617537595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3445 0.0959 1.2430 5.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5244 -109.8290 -111.7057 -0.5430 -2.2780 1.1827

JOB |

Energies

Energy Value Units
SCF Done: -781.617537595 Eh
Zero-point correction 0.492948 Eh
Thermal correction to Energy 0.513069 Eh
Thermal correction to Enthalpy 0.514014 Eh
Thermal correction to Gibbs Free Energy 0.447739 Eh
Sum of electronic and zero-point Energies -781.124590 Eh
Sum of electronic and thermal Energies -781.104468 Eh
Sum of electronic and thermal Enthalpies -781.103524 Eh
Sum of electronic and thermal Free Energies -781.169799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3445 0.0959 1.2430 5.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5243 -109.8290 -111.7058 -0.5430 -2.2781 1.1827

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