GENERAL INFO

Title: /OPTFREQ A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1097
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 25 H 33 N 1 O 2 P 2 Rh 1 S 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2368.80180085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7484 1.0477 -0.3602 11.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6912 -186.2642 -196.3279 -0.8563 4.2936 -4.2540

JOB |

Energies

Energy Value Units
SCF Done: -2368.80180085 Eh
Zero-point correction 0.524517 Eh
Thermal correction to Energy 0.559961 Eh
Thermal correction to Enthalpy 0.560905 Eh
Thermal correction to Gibbs Free Energy 0.458566 Eh
Sum of electronic and zero-point Energies -2368.277284 Eh
Sum of electronic and thermal Energies -2368.241840 Eh
Sum of electronic and thermal Enthalpies -2368.240896 Eh
Sum of electronic and thermal Free Energies -2368.343234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5216 0.3017 -0.6992 12.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3152 -187.8303 -196.4510 0.9069 3.2848 -4.5140

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