GENERAL INFO

Title: /ACET/OPTFREQ B3B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1013
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 22 H 19 Cl 1 P 1 Rh 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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: -1761.64329326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4645 4.7986 0.1384 5.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6132 -171.4321 -158.9217 8.4551 2.3532 1.2694

JOB |

Energies

Energy Value Units
SCF Done: -1761.64329326 Eh
Zero-point correction 0.334243 Eh
Thermal correction to Energy 0.358718 Eh
Thermal correction to Enthalpy 0.359662 Eh
Thermal correction to Gibbs Free Energy 0.277287 Eh
Sum of electronic and zero-point Energies -1761.309051 Eh
Sum of electronic and thermal Energies -1761.284575 Eh
Sum of electronic and thermal Enthalpies -1761.283631 Eh
Sum of electronic and thermal Free Energies -1761.366006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2292 4.8803 0.2453 5.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7059 -171.4538 -159.2263 8.6583 2.7470 0.8603

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