GENERAL INFO

Title: /Endo_Nm 9a-Nm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251421
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C37H41MnN5O5
Calculation type: Geometry optimization Minimum
Method(s): utpssh symmetry - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -3234.23781502 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7976 -11.6674 4.0905 24.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6482 -361.5404 -240.8996 -9.3491 127.5713 -35.5921

JOB |

Energies

Energy Value Units
SCF Done: -3234.23781502 Eh
Zero-point correction 0.724763 Eh
Thermal correction to Energy 0.770127 Eh
Thermal correction to Enthalpy 0.771071 Eh
Thermal correction to Gibbs Free Energy 0.647555 Eh
Sum of electronic and zero-point Energies -3233.513052 Eh
Sum of electronic and thermal Energies -3233.467688 Eh
Sum of electronic and thermal Enthalpies -3233.466744 Eh
Sum of electronic and thermal Free Energies -3233.590260 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7975 -11.6674 4.0905 24.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6483 -361.5402 -240.8996 -9.3492 127.5712 -35.5921

JOB |

Energies

Energy Value Units
SCF Done: -3234.23781502 Eh

Energy Value Units
HF -3234.237815 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7976 -11.6674 4.0905 24.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6482 -361.5404 -240.8996 -9.3491 127.5713 -35.5921

JOB |

Energies

Energy Value Units
SCF Done: -3236.61921677 Eh

Energy Value Units
HF -3236.6192168 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3547 -11.6310 3.8653 24.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4664 -363.6174 -244.3684 -7.3160 129.2098 -35.8444

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