GENERAL INFO

Title: /Int-1/optimisation-frequencies int1NHsalt_wB97XD_def2svp_SMD-DCM_ener_opt_freq2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486104
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C37H31NO2P2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2314.49936688 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7249 -1.2100 -4.0070 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8444 -211.6323 -202.6365 -3.8950 10.3198 -2.9512

JOB |

Energies

Energy Value Units
SCF Done: -2314.49936688 Eh
Zero-point correction 0.588149 Eh
Thermal correction to Energy 0.624044 Eh
Thermal correction to Enthalpy 0.624988 Eh
Thermal correction to Gibbs Free Energy 0.516524 Eh
Sum of electronic and zero-point Energies -2313.911218 Eh
Sum of electronic and thermal Energies -2313.875323 Eh
Sum of electronic and thermal Enthalpies -2313.874378 Eh
Sum of electronic and thermal Free Energies -2313.982843 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7249 -1.2099 -4.0070 7.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8444 -211.6323 -202.6365 -3.8950 10.3198 -2.9512

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