GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_9_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C31H46Cl2N2ORu
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: -1490.27109473 Eh

Energy Value Units
HF -1490.2710947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 5.1689 -1.5118 5.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0076 -228.5020 -269.7596 -2.3878 7.7620 2.9390

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Energies

Energy Value Units
SCF Done: -1500.44110089 Eh

Energy Value Units
HF -1500.4411009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 6.3560 -1.2837 6.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8462 -227.5151 -256.8290 -4.0361 5.9095 2.2681

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Energies

Energy Value Units
SCF Done: -1516.83883205 Eh

Energy Value Units
HF -1516.838832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4537 5.2743 -1.3554 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2403 -244.4915 -263.5663 -4.9209 3.2965 2.7808

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Energies

Energy Value Units
SCF Done: -1516.83883205 Eh
Zero-point correction 0.702954 Eh
Thermal correction to Energy 0.747733 Eh
Thermal correction to Enthalpy 0.748678 Eh
Thermal correction to Gibbs Free Energy 0.628144 Eh
Sum of electronic and zero-point Energies -1516.135878 Eh
Sum of electronic and thermal Energies -1516.091099 Eh
Sum of electronic and thermal Enthalpies -1516.090154 Eh
Sum of electronic and thermal Free Energies -1516.210688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4535 5.2745 -1.3555 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2409 -244.4925 -263.5663 -4.9201 3.2964 2.7809

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Energies

Energy Value Units
SCF Done: -1516.90489205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 5.3246 -1.2036 5.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1376 -243.7442 -263.0429 -5.1248 3.5911 3.0267

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Energies

Energy Value Units
SCF Done: -1516.83883199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4520 5.2768 -1.3562 5.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2235 -244.5036 -263.5669 -4.9285 3.2986 2.7800

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Energies

Energy Value Units
SCF Done: -1516.83883199 Eh
Zero-point correction 0.702969 Eh
Thermal correction to Energy 0.747736 Eh
Thermal correction to Enthalpy 0.748681 Eh
Thermal correction to Gibbs Free Energy 0.628247 Eh
Sum of electronic and zero-point Energies -1516.135863 Eh
Sum of electronic and thermal Energies -1516.091096 Eh
Sum of electronic and thermal Enthalpies -1516.090151 Eh
Sum of electronic and thermal Free Energies -1516.210585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4520 5.2768 -1.3562 5.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2234 -244.5035 -263.5669 -4.9285 3.2986 2.7800

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Energies

Energy Value Units
SCF Done: -1517.82255405 Eh

Energy Value Units
HF -1517.822554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0333 4.2564 -1.2679 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2791 -248.4419 -272.7817 -7.1580 4.0111 2.3782

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