GENERAL INFO

Title: 2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320194
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C30H48NOP2Rh
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -2094.22550385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 -6.3500 -4.3472 7.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7051 -238.5492 -252.8187 0.7182 0.6609 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -2094.22550385 Eh
Zero-point correction 0.714586 Eh
Thermal correction to Energy 0.755918 Eh
Thermal correction to Enthalpy 0.756863 Eh
Thermal correction to Gibbs Free Energy 0.646720 Eh
Sum of electronic and zero-point Energies -2093.510917 Eh
Sum of electronic and thermal Energies -2093.469585 Eh
Sum of electronic and thermal Enthalpies -2093.468641 Eh
Sum of electronic and thermal Free Energies -2093.578784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1553 -6.3500 -4.3472 7.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7051 -238.5494 -252.8188 0.7183 0.6608 -0.0265

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