GENERAL INFO

Title: terbacil_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245404
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: -1071.21464228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7575 5.0214 2.3383 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0234 -99.1769 -91.4747 19.7925 -1.7610 -0.1626

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Energies

Energy Value Units
SCF Done: -1071.21464228 Eh
Zero-point correction 0.215387 Eh
Thermal correction to Energy 0.229201 Eh
Thermal correction to Enthalpy 0.230145 Eh
Thermal correction to Gibbs Free Energy 0.175062 Eh
Sum of electronic and zero-point Energies -1070.999255 Eh
Sum of electronic and thermal Energies -1070.985441 Eh
Sum of electronic and thermal Enthalpies -1070.984497 Eh
Sum of electronic and thermal Free Energies -1071.039581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7575 5.0214 2.3383 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0234 -99.1769 -91.4747 19.7925 -1.7610 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -1071.21464228 Eh

Energy Value Units
HF -1071.2146423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7575 5.0214 2.3383 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0234 -99.1769 -91.4747 19.7925 -1.7610 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -1071.21464228 Eh

Energy Value Units
HF -1071.2146423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7575 5.0214 2.3383 6.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0234 -99.1769 -91.4747 19.7925 -1.7610 -0.1626

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.26059985 Eh

Energy Value Units
HF -1071.2605999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6986 4.9825 2.3185 6.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2404 -99.0070 -91.0853 19.6700 -1.7265 -0.1293

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