GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319866
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38O19Zr
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: 4 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: -1491.60696430 Eh

Energy Value Units
HF -1491.6069643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6374 2.1160 4.4394 4.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
2.8446 -11.9064 -79.9588 -12.6131 9.9000 8.9672

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Energies

Energy Value Units
SCF Done: -1498.27943745 Eh

Energy Value Units
HF -1498.2794375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 2.1223 4.3704 4.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5475 -13.4312 -82.5176 -12.5349 9.3517 8.6788

JOB |

Energies

Energy Value Units
SCF Done: -1498.27943745 Eh

Energy Value Units
HF -1498.2794375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 2.1223 4.3704 4.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.5475 -13.4311 -82.5175 -12.5349 9.3517 8.6787

JOB |

Energies

Energy Value Units
SCF Done: -1498.30064842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3490 1.7168 0.0703 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
4.6985 -12.8680 -107.5849 -11.0116 9.9766 9.5850

JOB |

Energies

Energy Value Units
SCF Done: -1498.30064842 Eh
Zero-point correction 0.463384 Eh
Thermal correction to Energy 0.507593 Eh
Thermal correction to Enthalpy 0.508537 Eh
Thermal correction to Gibbs Free Energy 0.393410 Eh
Sum of electronic and zero-point Energies -1497.837265 Eh
Sum of electronic and thermal Energies -1497.793055 Eh
Sum of electronic and thermal Enthalpies -1497.792111 Eh
Sum of electronic and thermal Free Energies -1497.907239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3490 1.7167 0.0703 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
4.6985 -12.8680 -107.5849 -11.0116 9.9766 9.5850

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