GENERAL INFO

Title: /Catalyzed Carbene R_Carbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H28O10Rh2
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

JOB |

Energies

Energy Value Units
SCF Done: -1826.70264486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7508 -0.3734 -1.4540 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7484 -236.3422 -212.7738 -3.0731 6.6276 10.8232

JOB |

Energies

Energy Value Units
SCF Done: -1826.70264486 Eh
Zero-point correction 0.484461 Eh
Thermal correction to Energy 0.521266 Eh
Thermal correction to Enthalpy 0.522210 Eh
Thermal correction to Gibbs Free Energy 0.411478 Eh
Sum of electronic and zero-point Energies -1826.218184 Eh
Sum of electronic and thermal Energies -1826.181379 Eh
Sum of electronic and thermal Enthalpies -1826.180435 Eh
Sum of electronic and thermal Free Energies -1826.291167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7507 -0.3734 -1.4540 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7484 -236.3421 -212.7738 -3.0732 6.6277 10.8231

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