GENERAL INFO

Title: H2_elimination_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248611
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C10H26Zr
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: -443.302807578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0065 3.6701 0.4637 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5913 -102.4800 -99.2583 11.6229 2.4040 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -443.302807578 Eh
Zero-point correction 0.321873 Eh
Thermal correction to Energy 0.339656 Eh
Thermal correction to Enthalpy 0.340600 Eh
Thermal correction to Gibbs Free Energy 0.273691 Eh
Sum of electronic and zero-point Energies -442.980934 Eh
Sum of electronic and thermal Energies -442.963152 Eh
Sum of electronic and thermal Enthalpies -442.962208 Eh
Sum of electronic and thermal Free Energies -443.029117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0065 3.6702 -0.4637 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5914 -102.4800 -99.2583 -11.6229 2.4039 0.1893

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