GENERAL INFO

Title: /ACET/OPTFREQ A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1026
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 56 H 47 Cl 1 P 3 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: -3757.18041472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2617 -1.7968 3.9304 4.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.4167 -375.3017 -377.8079 -0.2247 1.6900 -1.3538

JOB |

Energies

Energy Value Units
SCF Done: -3757.18041472 Eh
Zero-point correction 0.858293 Eh
Thermal correction to Energy 0.914107 Eh
Thermal correction to Enthalpy 0.915052 Eh
Thermal correction to Gibbs Free Energy 0.767237 Eh
Sum of electronic and zero-point Energies -3756.322122 Eh
Sum of electronic and thermal Energies -3756.266307 Eh
Sum of electronic and thermal Enthalpies -3756.265363 Eh
Sum of electronic and thermal Free Energies -3756.413177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 -1.7281 3.9326 4.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.5901 -374.9273 -376.8302 -0.0592 1.5130 -1.2967

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