GENERAL INFO

Title: /ACET/OPTFREQ A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1025
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 38 H 32 Cl 1 P 2 Rh 1
Calculation type: Geometry optimization Minimum
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: -2720.74715354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 5.0077 -0.1683 5.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1818 -264.7676 -270.6103 0.5555 -3.1897 5.9319

JOB |

Energies

Energy Value Units
SCF Done: -2720.74715354 Eh
Zero-point correction 0.581782 Eh
Thermal correction to Energy 0.620935 Eh
Thermal correction to Enthalpy 0.621879 Eh
Thermal correction to Gibbs Free Energy 0.508648 Eh
Sum of electronic and zero-point Energies -2720.165371 Eh
Sum of electronic and thermal Energies -2720.126218 Eh
Sum of electronic and thermal Enthalpies -2720.125274 Eh
Sum of electronic and thermal Free Energies -2720.238506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 5.8351 3.0835 6.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4093 -269.2302 -265.6694 2.9683 -1.8343 -4.6408

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