GENERAL INFO

Title: /OPTFREQ A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1095
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 85 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: -4655.28153198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1246 2.6929 -1.0582 21.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6027 -478.5672 -526.6426 -0.7073 -0.6104 -3.3775

JOB |

Energies

Energy Value Units
SCF Done: -4655.28153198 Eh
Zero-point correction 0.903611 Eh
Thermal correction to Energy 0.960137 Eh
Thermal correction to Enthalpy 0.961081 Eh
Thermal correction to Gibbs Free Energy 0.822197 Eh
Sum of electronic and zero-point Energies -4654.377921 Eh
Sum of electronic and thermal Energies -4654.321395 Eh
Sum of electronic and thermal Enthalpies -4654.320451 Eh
Sum of electronic and thermal Free Energies -4654.459335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1112 2.6857 -1.0543 21.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.5894 -478.5850 -526.6428 -0.7175 -0.5942 -3.3623

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