GENERAL INFO

Title: /ACET/OPTFREQ B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1012
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 22 H 19 Cl 1 P 1 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: -1761.69957637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1714 3.1645 0.2936 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7973 -168.6816 -160.1474 -5.6500 -1.4843 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -1761.69957637 Eh
Zero-point correction 0.339061 Eh
Thermal correction to Energy 0.363280 Eh
Thermal correction to Enthalpy 0.364224 Eh
Thermal correction to Gibbs Free Energy 0.280861 Eh
Sum of electronic and zero-point Energies -1761.360515 Eh
Sum of electronic and thermal Energies -1761.336296 Eh
Sum of electronic and thermal Enthalpies -1761.335352 Eh
Sum of electronic and thermal Free Energies -1761.418715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1377 3.2075 0.1237 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9083 -168.4907 -160.0269 -5.9797 -0.8582 0.8433

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