GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_7_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C36H54Cl2N2O3Ru
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: -1829.66283910 Eh

Energy Value Units
HF -1829.6628391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 0.3554 6.6335 6.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5810 -254.7664 -278.4437 -28.2760 13.6906 -7.8320

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Energies

Energy Value Units
SCF Done: -1841.77526742 Eh

Energy Value Units
HF -1841.7752674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.6236 6.7873 6.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3016 -248.7076 -273.1558 -22.7685 9.6111 -2.2459

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Energies

Energy Value Units
SCF Done: -1862.48196100 Eh

Energy Value Units
HF -1862.481961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 -0.9563 5.3078 5.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0839 -266.9009 -293.6049 -24.5833 8.0826 -7.4867

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Energies

Energy Value Units
SCF Done: -1862.48196100 Eh
Zero-point correction 0.831085 Eh
Thermal correction to Energy 0.883735 Eh
Thermal correction to Enthalpy 0.884679 Eh
Thermal correction to Gibbs Free Energy 0.744635 Eh
Sum of electronic and zero-point Energies -1861.650876 Eh
Sum of electronic and thermal Energies -1861.598226 Eh
Sum of electronic and thermal Enthalpies -1861.597282 Eh
Sum of electronic and thermal Free Energies -1861.737326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 -0.9560 5.3075 5.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0847 -266.9020 -293.6045 -24.5827 8.0824 -7.4865

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Energies

Energy Value Units
SCF Done: -1862.55927287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.9261 5.2990 5.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6694 -265.5171 -292.9096 -25.1695 7.4958 -6.5857

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Energies

Energy Value Units
SCF Done: -1862.48253950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.8526 5.3655 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2487 -266.3827 -293.7181 -24.2765 8.1217 -7.5821

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Energies

Energy Value Units
SCF Done: -1862.48253950 Eh
Zero-point correction 0.831743 Eh
Thermal correction to Energy 0.884035 Eh
Thermal correction to Enthalpy 0.884979 Eh
Thermal correction to Gibbs Free Energy 0.747420 Eh
Sum of electronic and zero-point Energies -1861.650797 Eh
Sum of electronic and thermal Energies -1861.598505 Eh
Sum of electronic and thermal Enthalpies -1861.597561 Eh
Sum of electronic and thermal Free Energies -1861.735120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.8526 5.3655 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2487 -266.3827 -293.7181 -24.2765 8.1217 -7.5821

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Energies

Energy Value Units
SCF Done: -1863.71355291 Eh

Energy Value Units
HF -1863.7135529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3677 -1.0510 5.2756 5.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0273 -274.0210 -302.3445 -25.2758 8.2131 -8.8974

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