GENERAL INFO

Title: /organic_M11_MWB60-6-31+Gd_SMD-DMSO input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471848
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C30H43O7
Calculation type: Geometry optimization Minimum
Method(s): UM11
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.185371

JOB |

Energies

Energy Value Units
SCF Done: -1694.98559468 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8611 -47.8632 -24.5327 54.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5182 -841.6751 -385.4825 21.7311 28.4660 -282.1048

JOB |

Energies

Energy Value Units
SCF Done: -1694.98559468 Eh
Zero-point correction 0.691597 Eh
Thermal correction to Energy 0.728839 Eh
Thermal correction to Enthalpy 0.729783 Eh
Thermal correction to Gibbs Free Energy 0.623172 Eh
Sum of electronic and zero-point Energies -1694.293997 Eh
Sum of electronic and thermal Energies -1694.256756 Eh
Sum of electronic and thermal Enthalpies -1694.255811 Eh
Sum of electronic and thermal Free Energies -1694.362423 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8611 -47.8632 -24.5327 54.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5182 -841.6751 -385.4825 21.7311 28.4660 -282.1048

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