GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319855
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: -1942.64915205 Eh

Energy Value Units
HF -1942.649152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1676 1.0071 -6.5502 12.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7996 -161.7029 -211.9767 64.8658 2.5986 -26.2381

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Energies

Energy Value Units
SCF Done: -1948.49872506 Eh

Energy Value Units
HF -1948.4987251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6292 1.0543 -6.4142 12.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1609 -154.8071 -205.8367 61.6173 4.9805 -25.7873

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Energies

Energy Value Units
SCF Done: -1948.49872506 Eh

Energy Value Units
HF -1948.4987251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6292 1.0543 -6.4143 12.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1606 -154.8070 -205.8369 61.6176 4.9809 -25.7877

JOB |

Energies

Energy Value Units
SCF Done: -1948.50312955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3840 0.3983 -7.8968 13.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0778 -153.4478 -221.9502 59.6948 4.2500 -38.6041

JOB |

Energies

Energy Value Units
SCF Done: -1948.50312955 Eh
Zero-point correction 0.232814 Eh
Thermal correction to Energy 0.251671 Eh
Thermal correction to Enthalpy 0.252615 Eh
Thermal correction to Gibbs Free Energy 0.186474 Eh
Sum of electronic and zero-point Energies -1948.270315 Eh
Sum of electronic and thermal Energies -1948.251459 Eh
Sum of electronic and thermal Enthalpies -1948.250515 Eh
Sum of electronic and thermal Free Energies -1948.316655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3840 0.3983 -7.8968 13.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0778 -153.4478 -221.9502 59.6948 4.2500 -38.6041

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