GENERAL INFO

Title: terbacil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403021
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1071.21508929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 5.0080 2.3232 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5629 -99.5845 -91.4561 19.4606 -1.7328 -0.0895

JOB |

Energies

Energy Value Units
SCF Done: -1071.21508929 Eh
Zero-point correction 0.215649 Eh
Thermal correction to Energy 0.230198 Eh
Thermal correction to Enthalpy 0.231142 Eh
Thermal correction to Gibbs Free Energy 0.174371 Eh
Sum of electronic and zero-point Energies -1070.999441 Eh
Sum of electronic and thermal Energies -1070.984891 Eh
Sum of electronic and thermal Enthalpies -1070.983947 Eh
Sum of electronic and thermal Free Energies -1071.040718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 5.0080 2.3232 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5629 -99.5845 -91.4561 19.4606 -1.7328 -0.0895

JOB |

Energies

Energy Value Units
SCF Done: -1071.21508929 Eh

Energy Value Units
HF -1071.2150893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 5.0080 2.3232 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5629 -99.5845 -91.4561 19.4606 -1.7328 -0.0895

JOB |

Energies

Energy Value Units
SCF Done: -1071.21508929 Eh

Energy Value Units
HF -1071.2150893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 5.0080 2.3232 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5629 -99.5845 -91.4561 19.4606 -1.7328 -0.0895

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1071.26097054 Eh

Energy Value Units
HF -1071.2609705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7532 5.0009 2.3055 6.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8404 -99.3806 -91.0651 19.3945 -1.6914 -0.0573

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