GENERAL INFO

Title: /ACET/OPTFREQ B3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1014
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: -1761.66938437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5738 3.3775 -0.0681 4.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4908 -172.9837 -153.6342 7.9140 0.0165 0.2275

JOB |

Energies

Energy Value Units
SCF Done: -1761.66938437 Eh
Zero-point correction 0.333693 Eh
Thermal correction to Energy 0.359696 Eh
Thermal correction to Enthalpy 0.360640 Eh
Thermal correction to Gibbs Free Energy 0.275102 Eh
Sum of electronic and zero-point Energies -1761.335692 Eh
Sum of electronic and thermal Energies -1761.309689 Eh
Sum of electronic and thermal Enthalpies -1761.308744 Eh
Sum of electronic and thermal Free Energies -1761.394283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4682 3.4029 0.0853 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0892 -172.4686 -154.0220 7.6757 0.3988 -0.6547

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