GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486437
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: -781.564078389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0893 -0.4021 -0.5753 1.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8447 -103.4277 -105.8609 16.8624 -10.4383 -11.4138

JOB |

Energies

Energy Value Units
SCF Done: -781.564078389 Eh
Zero-point correction 0.485167 Eh
Thermal correction to Energy 0.508409 Eh
Thermal correction to Enthalpy 0.509353 Eh
Thermal correction to Gibbs Free Energy 0.432359 Eh
Sum of electronic and zero-point Energies -781.078911 Eh
Sum of electronic and thermal Energies -781.055669 Eh
Sum of electronic and thermal Enthalpies -781.054725 Eh
Sum of electronic and thermal Free Energies -781.131719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0893 -0.4021 -0.5753 1.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8447 -103.4277 -105.8609 16.8624 -10.4383 -11.4138

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