GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru9_19_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C34H52Cl2N2Ru
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: -1532.13878550 Eh

Energy Value Units
HF -1532.1387855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 5.0375 0.2783 5.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4858 -236.0964 -283.6747 0.2117 5.8816 0.0322

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Energies

Energy Value Units
SCF Done: -1542.76103981 Eh

Energy Value Units
HF -1542.7610398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1077 6.2712 0.2977 6.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2761 -235.6973 -270.8567 0.3000 5.0292 -0.1608

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Energies

Energy Value Units
SCF Done: -1559.50696160 Eh

Energy Value Units
HF -1559.5069616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 5.1124 0.2843 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5333 -255.1259 -278.0282 0.4574 4.8721 -0.3511

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Energies

Energy Value Units
SCF Done: -1559.50696160 Eh
Zero-point correction 0.790134 Eh
Thermal correction to Energy 0.834006 Eh
Thermal correction to Enthalpy 0.834950 Eh
Thermal correction to Gibbs Free Energy 0.716182 Eh
Sum of electronic and zero-point Energies -1558.716828 Eh
Sum of electronic and thermal Energies -1558.672956 Eh
Sum of electronic and thermal Enthalpies -1558.672011 Eh
Sum of electronic and thermal Free Energies -1558.790780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 5.1124 0.2843 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5333 -255.1258 -278.0283 0.4574 4.8721 -0.3511

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Energies

Energy Value Units
SCF Done: -1559.58738967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 4.9305 0.0433 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0144 -253.1493 -277.7899 -0.0126 6.0696 2.3181

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Energies

Energy Value Units
SCF Done: -1559.51781069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 4.9340 0.0789 4.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7372 -253.2843 -278.3709 0.3759 5.9262 -0.0343

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Energies

Energy Value Units
SCF Done: -1559.51781069 Eh
Zero-point correction 0.789474 Eh
Thermal correction to Energy 0.835711 Eh
Thermal correction to Enthalpy 0.836655 Eh
Thermal correction to Gibbs Free Energy 0.711120 Eh
Sum of electronic and zero-point Energies -1558.728337 Eh
Sum of electronic and thermal Energies -1558.682100 Eh
Sum of electronic and thermal Enthalpies -1558.681156 Eh
Sum of electronic and thermal Free Energies -1558.806691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 4.9340 0.0789 4.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7372 -253.2842 -278.3709 0.3759 5.9262 -0.0343

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Energies

Energy Value Units
SCF Done: -1560.54980093 Eh

Energy Value Units
HF -1560.5498009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 4.6419 0.0494 4.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2534 -259.5478 -287.7338 0.2492 6.4112 -0.0269

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