GENERAL INFO

Title: /ACET/OPTFREQ B8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1006
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 42 H 36 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: -2875.56675894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 4.3325 5.2053 6.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5952 -297.0136 -291.3447 1.9165 -3.7341 -11.9064

JOB |

Energies

Energy Value Units
SCF Done: -2875.56675894 Eh
Zero-point correction 0.650165 Eh
Thermal correction to Energy 0.692957 Eh
Thermal correction to Enthalpy 0.693901 Eh
Thermal correction to Gibbs Free Energy 0.571690 Eh
Sum of electronic and zero-point Energies -2874.916594 Eh
Sum of electronic and thermal Energies -2874.873802 Eh
Sum of electronic and thermal Enthalpies -2874.872858 Eh
Sum of electronic and thermal Free Energies -2874.995069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 4.2966 5.1570 6.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3979 -297.3880 -290.5691 1.4355 -3.6245 -11.7446

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