GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319854
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C10H12N2O8Ti
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1942.63998730 Eh

Energy Value Units
HF -1942.6399873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0217 0.4662 -9.9561 14.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0077 -157.3740 -242.8237 50.1086 -16.7054 -59.7233

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Energies

Energy Value Units
SCF Done: -1948.48864809 Eh

Energy Value Units
HF -1948.4886481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5454 0.4306 -9.4653 13.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0757 -151.7753 -233.1433 47.9086 -12.4355 -56.4875

JOB |

Energies

Energy Value Units
SCF Done: -1948.48864809 Eh

Energy Value Units
HF -1948.4886481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5454 0.4306 -9.4653 13.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0754 -151.7750 -233.1432 47.9085 -12.4352 -56.4877

JOB |

Energies

Energy Value Units
SCF Done: -1948.49141653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9352 0.4244 -9.9460 14.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3460 -147.2816 -236.7196 52.7426 -9.4168 -56.1785

JOB |

Energies

Energy Value Units
SCF Done: -1948.49141653 Eh
Zero-point correction 0.233829 Eh
Thermal correction to Energy 0.251981 Eh
Thermal correction to Enthalpy 0.252926 Eh
Thermal correction to Gibbs Free Energy 0.189104 Eh
Sum of electronic and zero-point Energies -1948.257588 Eh
Sum of electronic and thermal Energies -1948.239435 Eh
Sum of electronic and thermal Enthalpies -1948.238491 Eh
Sum of electronic and thermal Free Energies -1948.302313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9352 0.4244 -9.9460 14.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3460 -147.2815 -236.7196 52.7426 -9.4168 -56.1785

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