GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319858
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24HfN4O8
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

JOB |

Energies

Energy Value Units
SCF Done: -1485.62231232 Eh

Energy Value Units
HF -1485.6223123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1049 -9.2255 -34.3175 35.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1573 -196.8129 -534.6878 6.1588 13.7929 -10.3495

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Energies

Energy Value Units
SCF Done: -1493.02086623 Eh

Energy Value Units
HF -1493.0208662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 -8.5871 -31.9358 33.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426

JOB |

Energies

Energy Value Units
SCF Done: -1493.02086623 Eh

Energy Value Units
HF -1493.0208662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0288 -8.5871 -31.9358 33.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0843 -195.7678 -508.8298 5.7454 12.8777 -9.2426

JOB |

Energies

Energy Value Units
SCF Done: -1493.03334455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0870 -8.0320 -30.8579 31.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0661 -202.1442 -497.7600 7.0027 12.1504 -5.8690

JOB |

Energies

Energy Value Units
SCF Done: -1493.03334455 Eh
Zero-point correction 0.416064 Eh
Thermal correction to Energy 0.441862 Eh
Thermal correction to Enthalpy 0.442806 Eh
Thermal correction to Gibbs Free Energy 0.363698 Eh
Sum of electronic and zero-point Energies -1492.617280 Eh
Sum of electronic and thermal Energies -1492.591483 Eh
Sum of electronic and thermal Enthalpies -1492.590539 Eh
Sum of electronic and thermal Free Energies -1492.669647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0870 -8.0320 -30.8579 31.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0661 -202.1442 -497.7600 7.0027 12.1504 -5.8690

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