GENERAL INFO

Title: /1L I7_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93460
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C9H14O4PRh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1104.38411846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 1.6180 -0.0006 3.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3538 -114.6761 -116.1533 -8.3536 0.0029 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1104.38411846 Eh
Zero-point correction 0.215720 Eh
Thermal correction to Energy 0.236739 Eh
Thermal correction to Enthalpy 0.237684 Eh
Thermal correction to Gibbs Free Energy 0.164676 Eh
Sum of electronic and zero-point Energies -1104.168398 Eh
Sum of electronic and thermal Energies -1104.147379 Eh
Sum of electronic and thermal Enthalpies -1104.146435 Eh
Sum of electronic and thermal Free Energies -1104.219443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 1.6180 -0.0006 3.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3538 -114.6761 -116.1533 -8.3536 0.0029 -0.0006

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