GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_22_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C36H58Cl2N2ORu
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1684.04068475 Eh

Energy Value Units
HF -1684.0406848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 3.3907 -0.1717 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5751 -252.6808 -305.0402 0.1456 2.1651 -1.1657

JOB |

Energies

Energy Value Units
SCF Done: -1695.52433647 Eh

Energy Value Units
HF -1695.5243365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3049 3.5584 -0.0320 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9779 -246.1240 -291.6644 -5.0060 1.8660 -1.2446

JOB |

Energies

Energy Value Units
SCF Done: -1714.25232268 Eh

Energy Value Units
HF -1714.2523227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2417 2.5025 0.0693 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2190 -264.4077 -299.6976 -4.6420 0.9747 -1.3820

JOB |

Energies

Energy Value Units
SCF Done: -1714.25232268 Eh
Zero-point correction 0.877628 Eh
Thermal correction to Energy 0.919500 Eh
Thermal correction to Enthalpy 0.920445 Eh
Thermal correction to Gibbs Free Energy 0.809718 Eh
Sum of electronic and zero-point Energies -1713.374694 Eh
Sum of electronic and thermal Energies -1713.332822 Eh
Sum of electronic and thermal Enthalpies -1713.331878 Eh
Sum of electronic and thermal Free Energies -1713.442605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2417 2.5025 0.0694 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2189 -264.4078 -299.6976 -4.6420 0.9747 -1.3821

JOB |

Energies

Energy Value Units
SCF Done: -1714.57648107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 3.4459 -1.0590 3.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1966 -268.3485 -294.5082 -0.7384 5.7363 -5.6198

JOB |

Energies

Energy Value Units
SCF Done: -1714.50095277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 3.4674 -0.6587 3.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5858 -267.7465 -295.6350 -2.3485 6.3890 -3.8293

JOB |

Energies

Energy Value Units
SCF Done: -1714.50095277 Eh
Zero-point correction 0.867158 Eh
Thermal correction to Energy 0.919105 Eh
Thermal correction to Enthalpy 0.920049 Eh
Thermal correction to Gibbs Free Energy 0.784063 Eh
Sum of electronic and zero-point Energies -1713.633794 Eh
Sum of electronic and thermal Energies -1713.581848 Eh
Sum of electronic and thermal Enthalpies -1713.580904 Eh
Sum of electronic and thermal Free Energies -1713.716890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 3.4674 -0.6587 3.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5858 -267.7465 -295.6350 -2.3484 6.3890 -3.8293

JOB |

Energies

Energy Value Units
SCF Done: -1715.66219800 Eh

Energy Value Units
HF -1715.662198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5986 3.6191 -0.6673 3.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8877 -278.8921 -305.1866 -1.8588 6.6649 -3.6213

Report data Creative Commons License
This HTML file Creative Commons License