GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru9_10_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C36H58Cl2N4Ru
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: -1717.90854156 Eh

Energy Value Units
HF -1717.9085416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 3.9081 0.4982 3.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1478 -258.9283 -305.9553 -0.0724 4.5124 0.5485

JOB |

Energies

Energy Value Units
SCF Done: -1729.65071405 Eh

Energy Value Units
HF -1729.6507141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 4.5760 0.5970 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0394 -258.4600 -293.0949 -0.1185 7.4245 -0.0660

JOB |

Energies

Energy Value Units
SCF Done: -1748.69688890 Eh

Energy Value Units
HF -1748.6968889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 3.4202 0.5100 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5178 -280.7642 -302.0559 -0.0996 8.3108 -0.5816

JOB |

Energies

Energy Value Units
SCF Done: -1748.69688890 Eh
Zero-point correction 0.880439 Eh
Thermal correction to Energy 0.930596 Eh
Thermal correction to Enthalpy 0.931540 Eh
Thermal correction to Gibbs Free Energy 0.796654 Eh
Sum of electronic and zero-point Energies -1747.816450 Eh
Sum of electronic and thermal Energies -1747.766293 Eh
Sum of electronic and thermal Enthalpies -1747.765349 Eh
Sum of electronic and thermal Free Energies -1747.900235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 3.4202 0.5100 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5179 -280.7641 -302.0559 -0.0996 8.3108 -0.5816

JOB |

Energies

Energy Value Units
SCF Done: -1748.78476510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 3.0245 0.5586 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1114 -277.8157 -301.5670 -0.1551 8.8419 2.3617

JOB |

Energies

Energy Value Units
SCF Done: -1748.70781829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 3.0892 0.1093 3.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1763 -277.7883 -302.7697 -0.0341 8.8162 0.3494

JOB |

Energies

Energy Value Units
SCF Done: -1748.70781828 Eh
Zero-point correction 0.878940 Eh
Thermal correction to Energy 0.930666 Eh
Thermal correction to Enthalpy 0.931610 Eh
Thermal correction to Gibbs Free Energy 0.793969 Eh
Sum of electronic and zero-point Energies -1747.828878 Eh
Sum of electronic and thermal Energies -1747.777152 Eh
Sum of electronic and thermal Enthalpies -1747.776208 Eh
Sum of electronic and thermal Free Energies -1747.913849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 3.0892 0.1093 3.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1763 -277.7883 -302.7697 -0.0341 8.8162 0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1749.88673315 Eh

Energy Value Units
HF -1749.8867332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 3.0582 0.0991 3.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9382 -284.8665 -313.6245 -0.0433 8.3753 0.4052

Report data Creative Commons License
This HTML file Creative Commons License