GENERAL INFO

Title: /Exo TS-27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251469
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H39MnN5O5
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

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: -3233.17391549 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 10.9265 4.1670 11.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5831 -314.0294 -299.9872 -2.2408 -1.2978 4.9673

JOB |

Energies

Energy Value Units
SCF Done: -3233.17391549 Eh
Zero-point correction 0.697898 Eh
Thermal correction to Energy 0.742610 Eh
Thermal correction to Enthalpy 0.743554 Eh
Thermal correction to Gibbs Free Energy 0.622653 Eh
Sum of electronic and zero-point Energies -3232.476017 Eh
Sum of electronic and thermal Energies -3232.431305 Eh
Sum of electronic and thermal Enthalpies -3232.430361 Eh
Sum of electronic and thermal Free Energies -3232.551262 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 10.9265 4.1670 11.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5832 -314.0295 -299.9873 -2.2408 -1.2978 4.9673

JOB |

Energies

Energy Value Units
SCF Done: -3235.55688201 Eh

Energy Value Units
HF -3235.556882 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6618 11.9710 4.4580 12.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2188 -319.1888 -301.8814 -2.7006 -1.1152 6.2037

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