GENERAL INFO

Title: /Endo_Nm 8a(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H40MnN5O5
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 2

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: -3233.76299335 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 10.2757 1.5157 10.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4667 -290.0251 -307.8338 0.7297 -1.3213 -1.5226

JOB |

Energies

Energy Value Units
SCF Done: -3233.76299335 Eh
Zero-point correction 0.710570 Eh
Thermal correction to Energy 0.755005 Eh
Thermal correction to Enthalpy 0.755949 Eh
Thermal correction to Gibbs Free Energy 0.635639 Eh
Sum of electronic and zero-point Energies -3233.052423 Eh
Sum of electronic and thermal Energies -3233.007989 Eh
Sum of electronic and thermal Enthalpies -3233.007045 Eh
Sum of electronic and thermal Free Energies -3233.127354 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 10.2757 1.5157 10.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4670 -290.0253 -307.8339 0.7297 -1.3213 -1.5226

JOB |

Energies

Energy Value Units
SCF Done: -3233.76299335 Eh

Energy Value Units
HF -3233.7629934 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7637 10.2757 1.5157 10.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.4668 -290.0252 -307.8338 0.7297 -1.3213 -1.5226

JOB |

Energies

Energy Value Units
SCF Done: -3236.14143296 Eh

Energy Value Units
HF -3236.141433 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 10.4996 1.9104 10.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.9894 -292.6970 -310.9307 0.7205 -1.4506 -1.2572

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