GENERAL INFO

Title: /Exo TS-28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251473
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

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: -3233.66921742 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5315 -9.0285 1.1329 12.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6958 -279.0708 -280.6579 23.5843 14.5977 -14.0186

JOB |

Energies

Energy Value Units
SCF Done: -3233.66921742 Eh
Zero-point correction 0.706743 Eh
Thermal correction to Energy 0.752495 Eh
Thermal correction to Enthalpy 0.753439 Eh
Thermal correction to Gibbs Free Energy 0.626497 Eh
Sum of electronic and zero-point Energies -3232.962475 Eh
Sum of electronic and thermal Energies -3232.916722 Eh
Sum of electronic and thermal Enthalpies -3232.915778 Eh
Sum of electronic and thermal Free Energies -3233.042721 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5315 -9.0285 1.1329 12.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6955 -279.0706 -280.6579 23.5845 14.5976 -14.0186

JOB |

Energies

Energy Value Units
SCF Done: -3236.05366684 Eh

Energy Value Units
HF -3236.0536668 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9387 -9.3489 0.9377 12.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7744 -281.5612 -282.6081 24.9235 15.6087 -14.9709

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