GENERAL INFO

Title: /Endo_Ns TS-23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251409
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H41MnN5O5
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3234.13923272 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.9214 7.9697 13.3371 47.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
113.9833 -224.9207 -198.4679 98.1518 170.6811 12.7794

JOB |

Energies

Energy Value Units
SCF Done: -3234.13923272 Eh
Zero-point correction 0.726409 Eh
Thermal correction to Energy 0.770071 Eh
Thermal correction to Enthalpy 0.771015 Eh
Thermal correction to Gibbs Free Energy 0.653232 Eh
Sum of electronic and zero-point Energies -3233.412823 Eh
Sum of electronic and thermal Energies -3233.369162 Eh
Sum of electronic and thermal Enthalpies -3233.368218 Eh
Sum of electronic and thermal Free Energies -3233.486000 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
44.9213 7.9697 13.3370 47.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
113.9829 -224.9209 -198.4683 98.1516 170.6809 12.7792

JOB |

Energies

Energy Value Units
SCF Done: -3236.51585972 Eh

Energy Value Units
HF -3236.5158597 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.4229 8.1156 13.1648 47.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
118.8480 -224.6411 -200.2636 100.8318 172.1799 13.1529

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