GENERAL INFO

Title: beta-alkyl_transfer_step
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248609
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C10H24Zr
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -442.097979524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5870 3.9472 0.8558 5.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4525 -99.5935 -99.2616 -12.1518 -4.3556 -0.8437

JOB |

Energies

Energy Value Units
SCF Done: -442.097979525 Eh
Zero-point correction 0.304621 Eh
Thermal correction to Energy 0.321321 Eh
Thermal correction to Enthalpy 0.322265 Eh
Thermal correction to Gibbs Free Energy 0.258674 Eh
Sum of electronic and zero-point Energies -441.793359 Eh
Sum of electronic and thermal Energies -441.776659 Eh
Sum of electronic and thermal Enthalpies -441.775714 Eh
Sum of electronic and thermal Free Energies -441.839306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5869 3.9472 0.8558 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4525 -99.5935 -99.2617 -12.1518 -4.3557 -0.8437

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