GENERAL INFO

Title: /ACET/OPTFREQ C5C6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/999
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 6 H 6 Cl 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: -802.643359228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4176 2.0787 -0.6745 4.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1473 -64.0046 -66.3160 -4.9422 1.2449 0.4281

JOB |

Energies

Energy Value Units
SCF Done: -802.643359228 Eh
Zero-point correction 0.093581 Eh
Thermal correction to Energy 0.102179 Eh
Thermal correction to Enthalpy 0.103123 Eh
Thermal correction to Gibbs Free Energy 0.059027 Eh
Sum of electronic and zero-point Energies -802.549778 Eh
Sum of electronic and thermal Energies -802.541180 Eh
Sum of electronic and thermal Enthalpies -802.540236 Eh
Sum of electronic and thermal Free Energies -802.584332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4316 2.0527 -0.6817 4.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1570 -63.8724 -66.3256 -4.7745 1.2786 0.4141

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