GENERAL INFO

Title: /ACET/OPTFREQ C6C7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/997
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: -802.690442050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 0.0000 -1.1999 3.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5944 -64.1489 -68.7583 0.0000 0.2506 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -802.690442050 Eh
Zero-point correction 0.097927 Eh
Thermal correction to Energy 0.105762 Eh
Thermal correction to Enthalpy 0.106706 Eh
Thermal correction to Gibbs Free Energy 0.064181 Eh
Sum of electronic and zero-point Energies -802.592515 Eh
Sum of electronic and thermal Energies -802.584680 Eh
Sum of electronic and thermal Enthalpies -802.583736 Eh
Sum of electronic and thermal Free Energies -802.626261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 0.0000 -1.1839 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6144 -64.1367 -68.7632 0.0000 0.1989 0.0000

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