GENERAL INFO

Title: /ACET/OPTFREQ B5B6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1010
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 24 H 21 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: -1839.08749730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 4.3467 -1.8003 5.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6882 -187.2501 -170.4318 4.0804 -3.1699 4.4556

JOB |

Energies

Energy Value Units
SCF Done: -1839.08749730 Eh
Zero-point correction 0.369374 Eh
Thermal correction to Energy 0.395317 Eh
Thermal correction to Enthalpy 0.396261 Eh
Thermal correction to Gibbs Free Energy 0.311649 Eh
Sum of electronic and zero-point Energies -1838.718123 Eh
Sum of electronic and thermal Energies -1838.692181 Eh
Sum of electronic and thermal Enthalpies -1838.691237 Eh
Sum of electronic and thermal Free Energies -1838.775848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8771 4.4791 -1.5434 5.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1351 -187.4157 -170.2796 4.0413 -3.1181 3.2361

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