GENERAL INFO

Title: /ACET/OPTFREQ C3C4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1002
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 4 H 4 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: -725.210211348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4710 0.0000 0.1081 5.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5728 -52.0337 -55.3491 0.0000 1.4402 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -725.210211348 Eh
Zero-point correction 0.059450 Eh
Thermal correction to Energy 0.066452 Eh
Thermal correction to Enthalpy 0.067396 Eh
Thermal correction to Gibbs Free Energy 0.026981 Eh
Sum of electronic and zero-point Energies -725.150761 Eh
Sum of electronic and thermal Energies -725.143759 Eh
Sum of electronic and thermal Enthalpies -725.142815 Eh
Sum of electronic and thermal Free Energies -725.183231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4764 0.0000 0.1124 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4483 -51.9942 -55.4061 0.0000 1.3665 0.0000

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