GENERAL INFO

Title: F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -781.608946677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1677 -5.1633 1.3580 6.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2366 -97.9186 -112.5059 -5.9481 1.7385 -4.5487

JOB |

Energies

Energy Value Units
SCF Done: -781.608946677 Eh
Zero-point correction 0.492942 Eh
Thermal correction to Energy 0.513549 Eh
Thermal correction to Enthalpy 0.514493 Eh
Thermal correction to Gibbs Free Energy 0.446071 Eh
Sum of electronic and zero-point Energies -781.116005 Eh
Sum of electronic and thermal Energies -781.095398 Eh
Sum of electronic and thermal Enthalpies -781.094453 Eh
Sum of electronic and thermal Free Energies -781.162876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1677 -5.1633 1.3579 6.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2366 -97.9186 -112.5059 -5.9481 1.7385 -4.5487

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