GENERAL INFO

Title: /ACET/OPTFREQ B8A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1005
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: -2875.56231798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 3.6608 4.7442 5.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.8372 -295.8863 -290.7643 2.4544 -2.9464 -9.2198

JOB |

Energies

Energy Value Units
SCF Done: -2875.56231798 Eh
Zero-point correction 0.649159 Eh
Thermal correction to Energy 0.691444 Eh
Thermal correction to Enthalpy 0.692388 Eh
Thermal correction to Gibbs Free Energy 0.571131 Eh
Sum of electronic and zero-point Energies -2874.913159 Eh
Sum of electronic and thermal Energies -2874.870874 Eh
Sum of electronic and thermal Enthalpies -2874.869930 Eh
Sum of electronic and thermal Free Energies -2874.991187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 3.5325 4.7335 5.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0593 -295.8640 -289.7929 1.5584 -3.1068 -9.3300

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