GENERAL INFO

Title: /Benchmarking_for_Open_System 4a_open_tpssh_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251384
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
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: -2951.82509220 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4377 2.1900 -2.1672 12.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9382 -226.6358 -244.5561 38.6284 -2.1593 7.6263

JOB |

Energies

Energy Value Units
SCF Done: -2951.82509220 Eh
Zero-point correction 0.668888 Eh
Thermal correction to Energy 0.711193 Eh
Thermal correction to Enthalpy 0.712137 Eh
Thermal correction to Gibbs Free Energy 0.590703 Eh
Sum of electronic and zero-point Energies -2951.156204 Eh
Sum of electronic and thermal Energies -2951.113900 Eh
Sum of electronic and thermal Enthalpies -2951.112955 Eh
Sum of electronic and thermal Free Energies -2951.234389 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4377 2.1900 -2.1672 12.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9380 -226.6356 -244.5560 38.6283 -2.1593 7.6263

JOB |

Energies

Energy Value Units
SCF Done: -2951.82509220 Eh

Energy Value Units
HF -2951.8250922 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4377 2.1900 -2.1672 12.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9381 -226.6357 -244.5561 38.6284 -2.1593 7.6263

JOB |

Energies

Energy Value Units
SCF Done: -2953.89480108 Eh

Energy Value Units
HF -2953.8948011 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7963 2.1795 -2.1455 13.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9151 -227.3649 -245.4613 39.9238 -2.4828 8.4387

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