GENERAL INFO

Title: ru-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216215
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C14H20O4Ru
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.930265169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0242 0.4169 -1.3941 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3603 -123.7233 -122.5293 -6.4023 1.2319 0.2657

JOB |

Energies

Energy Value Units
SCF Done: -940.930265169 Eh
Zero-point correction 0.317348 Eh
Thermal correction to Energy 0.339136 Eh
Thermal correction to Enthalpy 0.340080 Eh
Thermal correction to Gibbs Free Energy 0.265322 Eh
Sum of electronic and zero-point Energies -940.612917 Eh
Sum of electronic and thermal Energies -940.591129 Eh
Sum of electronic and thermal Enthalpies -940.590185 Eh
Sum of electronic and thermal Free Energies -940.664943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0242 0.4169 -1.3941 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3603 -123.7233 -122.5293 -6.4023 1.2319 0.2657

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