GENERAL INFO

Title: /OPTFREQ A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1098
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: -2368.78402958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4524 -3.4446 2.5416 8.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2078 -184.9266 -199.3826 -17.0206 14.7045 -2.6406

JOB |

Energies

Energy Value Units
SCF Done: -2368.78402958 Eh
Zero-point correction 0.522133 Eh
Thermal correction to Energy 0.559339 Eh
Thermal correction to Enthalpy 0.560283 Eh
Thermal correction to Gibbs Free Energy 0.453554 Eh
Sum of electronic and zero-point Energies -2368.261896 Eh
Sum of electronic and thermal Energies -2368.224691 Eh
Sum of electronic and thermal Enthalpies -2368.223747 Eh
Sum of electronic and thermal Free Energies -2368.330476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7770 -3.3105 3.0330 8.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0585 -186.7308 -198.5903 -16.2809 16.1028 -1.4989

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