GENERAL INFO

Title: /GeomOpt_wB97XD M14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3942.49026130 Eh

Energy Value Units
HF -3942.4902613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5570 1.4606 0.8913 1.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.5686 -314.6531 -304.9101 12.3775 -13.4797 30.5924

JOB |

Energies

Energy Value Units
SCF Done: -3959.24939565 Eh

Energy Value Units
HF -3959.2493957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 1.6801 0.9761 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1170 -301.5814 -294.7620 12.3534 -13.0451 35.9640

JOB |

Energies

Energy Value Units
SCF Done: -3959.24939565 Eh

Energy Value Units
HF -3959.2493957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 1.6801 0.9761 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.1170 -301.5815 -294.7625 12.3534 -13.0453 35.9637

JOB |

Energies

Energy Value Units
SCF Done: -3959.26147082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 1.0649 1.5402 2.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1065 -318.3581 -277.0801 16.4472 -0.5039 32.2505

JOB |

Energies

Energy Value Units
SCF Done: -3959.26147082 Eh
Zero-point correction 0.911699 Eh
Thermal correction to Energy 0.973241 Eh
Thermal correction to Enthalpy 0.974185 Eh
Thermal correction to Gibbs Free Energy 0.810196 Eh
Sum of electronic and zero-point Energies -3958.349771 Eh
Sum of electronic and thermal Energies -3958.288230 Eh
Sum of electronic and thermal Enthalpies -3958.287286 Eh
Sum of electronic and thermal Free Energies -3958.451275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 1.0649 1.5402 2.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.1065 -318.3583 -277.0800 16.4471 -0.5039 32.2505

Report data Creative Commons License
This HTML file Creative Commons License