GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru9_9_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H48Cl2N2Ru
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

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Energies

Energy Value Units
SCF Done: -1454.73316733 Eh

Energy Value Units
HF -1454.7331673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 3.3258 -0.0375 3.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7292 -219.8751 -273.2505 0.0743 0.2591 0.0632

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Energies

Energy Value Units
SCF Done: -1464.87733583 Eh

Energy Value Units
HF -1464.8773358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 4.5821 -0.0490 4.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8457 -218.6544 -260.3581 0.1068 0.2568 0.0813

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Energies

Energy Value Units
SCF Done: -1480.75688332 Eh

Energy Value Units
HF -1480.7568833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 3.6241 -0.0989 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2957 -236.1460 -265.5968 0.2016 -0.4215 0.1159

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Energies

Energy Value Units
SCF Done: -1480.75688332 Eh
Zero-point correction 0.730994 Eh
Thermal correction to Energy 0.764476 Eh
Thermal correction to Enthalpy 0.765420 Eh
Thermal correction to Gibbs Free Energy 0.671744 Eh
Sum of electronic and zero-point Energies -1480.025890 Eh
Sum of electronic and thermal Energies -1479.992408 Eh
Sum of electronic and thermal Enthalpies -1479.991464 Eh
Sum of electronic and thermal Free Energies -1480.085140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 3.6241 -0.0989 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2959 -236.1460 -265.5968 0.2016 -0.4215 0.1159

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Energies

Energy Value Units
SCF Done: -1481.01612471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0274 5.0615 -0.0098 5.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9440 -240.3125 -262.6568 0.2460 5.0909 -0.0917

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Energies

Energy Value Units
SCF Done: -1480.95063901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 5.0343 -0.0007 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0623 -240.5165 -262.8019 0.0050 5.5524 -0.0001

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Energies

Energy Value Units
SCF Done: -1480.95063901 Eh
Zero-point correction 0.730841 Eh
Thermal correction to Energy 0.774544 Eh
Thermal correction to Enthalpy 0.775488 Eh
Thermal correction to Gibbs Free Energy 0.657259 Eh
Sum of electronic and zero-point Energies -1480.219798 Eh
Sum of electronic and thermal Energies -1480.176095 Eh
Sum of electronic and thermal Enthalpies -1480.175151 Eh
Sum of electronic and thermal Free Energies -1480.293380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 5.0343 -0.0007 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0623 -240.5164 -262.8019 0.0049 5.5524 -0.0001

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Energies

Energy Value Units
SCF Done: -1481.91888458 Eh

Energy Value Units
HF -1481.9188846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.5672 -0.0005 4.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3748 -247.1797 -271.4938 0.0030 5.9889 -0.0003

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