GENERAL INFO

Title: /ACET/OPTFREQ A5A6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1019
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 42 H 36 Cl 1 P 2 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: -2875.53069796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6617 2.2925 5.0541 5.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3784 -290.2098 -294.5643 -3.3810 1.5614 1.2150

JOB |

Energies

Energy Value Units
SCF Done: -2875.53069796 Eh
Zero-point correction 0.647265 Eh
Thermal correction to Energy 0.689451 Eh
Thermal correction to Enthalpy 0.690395 Eh
Thermal correction to Gibbs Free Energy 0.572754 Eh
Sum of electronic and zero-point Energies -2874.883433 Eh
Sum of electronic and thermal Energies -2874.841247 Eh
Sum of electronic and thermal Enthalpies -2874.840303 Eh
Sum of electronic and thermal Free Energies -2874.957944 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 1.8513 5.1405 5.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0122 -290.3645 -293.5733 -3.4515 0.9879 1.0488

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