GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319859
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H24N4O8Zr
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: -1483.91989613 Eh

Energy Value Units
HF -1483.9198961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0004 34.4366 34.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4076 -230.1342 -208.2540 -10.9319 -0.0067 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1491.30645706 Eh

Energy Value Units
HF -1491.3064571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0001 32.0046 32.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6918 -226.2886 -204.1754 -10.5721 -0.0065 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1491.30645706 Eh

Energy Value Units
HF -1491.3064571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0001 32.0046 32.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6917 -226.2886 -204.1754 -10.5721 -0.0065 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1491.31625588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0017 32.6994 32.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8728 -225.9626 -206.8901 -15.0377 0.0007 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1491.31625588 Eh
Zero-point correction 0.416882 Eh
Thermal correction to Energy 0.442490 Eh
Thermal correction to Enthalpy 0.443434 Eh
Thermal correction to Gibbs Free Energy 0.364971 Eh
Sum of electronic and zero-point Energies -1490.899373 Eh
Sum of electronic and thermal Energies -1490.873766 Eh
Sum of electronic and thermal Enthalpies -1490.872822 Eh
Sum of electronic and thermal Free Energies -1490.951284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0017 32.6994 32.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8728 -225.9626 -206.8901 -15.0377 0.0007 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License