GENERAL INFO

Title: /Exo 8a(ex)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251466
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: 0 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: -3233.67730554 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0121 -3.9089 -0.3347 10.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2932 -309.6968 -266.5027 35.9928 38.8018 -4.2435

JOB |

Energies

Energy Value Units
SCF Done: -3233.67730554 Eh
Zero-point correction 0.712193 Eh
Thermal correction to Energy 0.757546 Eh
Thermal correction to Enthalpy 0.758490 Eh
Thermal correction to Gibbs Free Energy 0.633682 Eh
Sum of electronic and zero-point Energies -3232.965112 Eh
Sum of electronic and thermal Energies -3232.919760 Eh
Sum of electronic and thermal Enthalpies -3232.918815 Eh
Sum of electronic and thermal Free Energies -3233.043623 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0121 -3.9089 -0.3347 10.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2932 -309.6967 -266.5025 35.9927 38.8018 -4.2434

JOB |

Energies

Energy Value Units
SCF Done: -3233.67730554 Eh

Energy Value Units
HF -3233.6773055 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0122 -3.9089 -0.3347 10.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2931 -309.6970 -266.5029 35.9930 38.8019 -4.2436

JOB |

Energies

Energy Value Units
SCF Done: -3236.06104426 Eh

Energy Value Units
HF -3236.0610443 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3839 -4.4735 -0.1174 11.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0224 -317.7612 -266.3934 35.8994 40.9070 -4.0595

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