GENERAL INFO

Title: /Exo TS-31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251471
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: -3233.66022642 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0009 12.2529 -5.0093 15.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8988 -284.4220 -303.4603 28.0964 -20.9480 33.2879

JOB |

Energies

Energy Value Units
SCF Done: -3233.66022642 Eh
Zero-point correction 0.710515 Eh
Thermal correction to Energy 0.755721 Eh
Thermal correction to Enthalpy 0.756665 Eh
Thermal correction to Gibbs Free Energy 0.632704 Eh
Sum of electronic and zero-point Energies -3232.949711 Eh
Sum of electronic and thermal Energies -3232.904505 Eh
Sum of electronic and thermal Enthalpies -3232.903561 Eh
Sum of electronic and thermal Free Energies -3233.027522 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0009 12.2529 -5.0093 15.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8990 -284.4222 -303.4604 28.0964 -20.9480 33.2878

JOB |

Energies

Energy Value Units
SCF Done: -3236.04825711 Eh

Energy Value Units
HF -3236.0482571 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2061 12.7764 -5.6810 16.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1400 -287.4575 -307.8962 29.3916 -22.0900 35.8894

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