GENERAL INFO

Title: 3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304900
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C12H22
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -470.250777117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 -0.0756 0.0854 0.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4954 -77.9800 -79.3239 -0.8291 -0.5211 0.4311

JOB |

Energies

Energy Value Units
SCF Done: -470.250777117 Eh
Zero-point correction 0.313992 Eh
Thermal correction to Energy 0.327793 Eh
Thermal correction to Enthalpy 0.328737 Eh
Thermal correction to Gibbs Free Energy 0.274256 Eh
Sum of electronic and zero-point Energies -469.936785 Eh
Sum of electronic and thermal Energies -469.922984 Eh
Sum of electronic and thermal Enthalpies -469.922040 Eh
Sum of electronic and thermal Free Energies -469.976521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 -0.0756 0.0854 0.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4954 -77.9800 -79.3239 -0.8291 -0.5211 0.4311

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