GENERAL INFO

Title: B_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479998
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: -781.562767806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5653 1.8786 0.4175 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3700 -100.2535 -112.7977 3.4088 1.2627 -0.3261

JOB |

Energies

Energy Value Units
SCF Done: -781.562767806 Eh
Zero-point correction 0.484567 Eh
Thermal correction to Energy 0.507927 Eh
Thermal correction to Enthalpy 0.508872 Eh
Thermal correction to Gibbs Free Energy 0.432444 Eh
Sum of electronic and zero-point Energies -781.078201 Eh
Sum of electronic and thermal Energies -781.054840 Eh
Sum of electronic and thermal Enthalpies -781.053896 Eh
Sum of electronic and thermal Free Energies -781.130324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5653 1.8786 0.4175 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3700 -100.2535 -112.7977 3.4088 1.2627 -0.3261

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