GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_19_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311986
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C35H57Cl2N2PRu
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: -1578.75813968 Eh

Energy Value Units
HF -1578.7581397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 2.2404 0.2887 2.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7269 -242.5933 -304.3543 4.7334 6.5680 -4.0482

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Energies

Energy Value Units
SCF Done: -1589.84231395 Eh

Energy Value Units
HF -1589.842314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3140 3.2679 0.1764 3.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9307 -239.6493 -291.0016 6.3498 5.5121 -3.0487

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Energies

Energy Value Units
SCF Done: -1607.11080018 Eh

Energy Value Units
HF -1607.1108002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 2.3581 0.0546 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9616 -262.5003 -300.1775 4.5181 4.9032 -2.1448

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Energies

Energy Value Units
SCF Done: -1607.11080018 Eh
Zero-point correction 0.847465 Eh
Thermal correction to Energy 0.896097 Eh
Thermal correction to Enthalpy 0.897041 Eh
Thermal correction to Gibbs Free Energy 0.769402 Eh
Sum of electronic and zero-point Energies -1606.263335 Eh
Sum of electronic and thermal Energies -1606.214703 Eh
Sum of electronic and thermal Enthalpies -1606.213759 Eh
Sum of electronic and thermal Free Energies -1606.341398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 2.3580 0.0546 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9616 -262.5002 -300.1776 4.5182 4.9032 -2.1449

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Energies

Energy Value Units
SCF Done: -1607.19896721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3464 2.2918 0.2565 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1087 -261.1811 -299.7088 4.9726 4.9346 -2.0300

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Energies

Energy Value Units
SCF Done: -1607.12059093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 2.3993 0.1327 2.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3463 -261.8509 -299.9339 4.4907 5.3353 -1.3579

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Energies

Energy Value Units
SCF Done: -1607.12059093 Eh
Zero-point correction 0.846874 Eh
Thermal correction to Energy 0.898376 Eh
Thermal correction to Enthalpy 0.899320 Eh
Thermal correction to Gibbs Free Energy 0.763356 Eh
Sum of electronic and zero-point Energies -1606.273717 Eh
Sum of electronic and thermal Energies -1606.222215 Eh
Sum of electronic and thermal Enthalpies -1606.221270 Eh
Sum of electronic and thermal Free Energies -1606.357235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 2.3993 0.1327 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3464 -261.8510 -299.9339 4.4908 5.3353 -1.3579

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Energies

Energy Value Units
SCF Done: -1608.23302655 Eh

Energy Value Units
HF -1608.2330266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 2.4359 0.0821 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7323 -270.2946 -309.5341 4.0313 5.8570 -1.5201

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