GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_19_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H50Cl2N2ORu
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: -1567.38933048 Eh

Energy Value Units
HF -1567.3893305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4845 4.1703 0.8389 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6559 -234.0450 -279.9940 0.1063 6.3476 1.8750

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Energies

Energy Value Units
SCF Done: -1578.07928388 Eh

Energy Value Units
HF -1578.0792839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3393 5.5161 0.9348 5.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3888 -234.1119 -266.6932 -2.2688 5.4327 0.6384

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Energies

Energy Value Units
SCF Done: -1595.38394992 Eh

Energy Value Units
HF -1595.3839499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4518 4.1265 1.0873 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4047 -252.1455 -273.3068 -5.2251 6.6182 -1.2653

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Energies

Energy Value Units
SCF Done: -1595.38394992 Eh
Zero-point correction 0.761817 Eh
Thermal correction to Energy 0.807320 Eh
Thermal correction to Enthalpy 0.808264 Eh
Thermal correction to Gibbs Free Energy 0.686604 Eh
Sum of electronic and zero-point Energies -1594.622133 Eh
Sum of electronic and thermal Energies -1594.576630 Eh
Sum of electronic and thermal Enthalpies -1594.575685 Eh
Sum of electronic and thermal Free Energies -1594.697346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 4.1268 1.0873 4.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4051 -252.1473 -273.3067 -5.2243 6.6182 -1.2653

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Energies

Energy Value Units
SCF Done: -1595.46675812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6526 3.9213 1.1984 4.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7279 -249.7103 -272.9705 -4.6509 2.5376 -0.2016

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Energies

Energy Value Units
SCF Done: -1595.39757926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 3.9313 1.3548 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9885 -250.2091 -273.5320 -4.9549 3.9707 -1.2088

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Energies

Energy Value Units
SCF Done: -1595.39757926 Eh
Zero-point correction 0.760090 Eh
Thermal correction to Energy 0.808015 Eh
Thermal correction to Enthalpy 0.808959 Eh
Thermal correction to Gibbs Free Energy 0.680758 Eh
Sum of electronic and zero-point Energies -1594.637489 Eh
Sum of electronic and thermal Energies -1594.589565 Eh
Sum of electronic and thermal Enthalpies -1594.588621 Eh
Sum of electronic and thermal Free Energies -1594.716821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 3.9312 1.3548 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9885 -250.2090 -273.5320 -4.9550 3.9706 -1.2088

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Energies

Energy Value Units
SCF Done: -1596.44590649 Eh

Energy Value Units
HF -1596.4459065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 3.0538 1.3148 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7127 -254.3628 -282.7932 -6.3803 4.0616 -0.9006

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