GENERAL INFO

Title: H_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32200
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: -2278.68959664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9220 -5.9349 4.5731 16.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2468 -287.2624 -270.6019 -27.7228 18.3429 9.7757

JOB |

Energies

Energy Value Units
SCF Done: -2278.68959664 Eh
Zero-point correction 0.757855 Eh
Thermal correction to Energy 0.801179 Eh
Thermal correction to Enthalpy 0.802124 Eh
Thermal correction to Gibbs Free Energy 0.675875 Eh
Sum of electronic and zero-point Energies -2277.931742 Eh
Sum of electronic and thermal Energies -2277.888417 Eh
Sum of electronic and thermal Enthalpies -2277.887473 Eh
Sum of electronic and thermal Free Energies -2278.013722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9220 -5.9350 4.5731 16.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.2468 -287.2624 -270.6019 -27.7229 18.3429 9.7757

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