GENERAL INFO

Title: I_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32197
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C37H45NO4PAg
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2278.68538156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2661 -0.1763 -11.2019 16.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6271 -269.3733 -291.8638 5.0614 32.9391 1.4756

JOB |

Energies

Energy Value Units
SCF Done: -2278.68538156 Eh
Zero-point correction 0.758452 Eh
Thermal correction to Energy 0.801090 Eh
Thermal correction to Enthalpy 0.802035 Eh
Thermal correction to Gibbs Free Energy 0.678599 Eh
Sum of electronic and zero-point Energies -2277.926930 Eh
Sum of electronic and thermal Energies -2277.884291 Eh
Sum of electronic and thermal Enthalpies -2277.883347 Eh
Sum of electronic and thermal Free Energies -2278.006783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2661 -0.1763 -11.2019 16.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6269 -269.3732 -291.8638 5.0614 32.9391 1.4756

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