GENERAL INFO

Title: 14_IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501130
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: -781.606312300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0032 2.1907 -0.3531 10.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3420 -108.0921 -114.9791 -5.6328 1.5634 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -781.606312300 Eh
Zero-point correction 0.492168 Eh
Thermal correction to Energy 0.512547 Eh
Thermal correction to Enthalpy 0.513492 Eh
Thermal correction to Gibbs Free Energy 0.446847 Eh
Sum of electronic and zero-point Energies -781.114144 Eh
Sum of electronic and thermal Energies -781.093765 Eh
Sum of electronic and thermal Enthalpies -781.092821 Eh
Sum of electronic and thermal Free Energies -781.159466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0032 2.1908 -0.3531 10.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3420 -108.0921 -114.9791 -5.6329 1.5634 -0.3119

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