GENERAL INFO

Title: IM1c-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -3063.21015923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5348 -6.6228 -0.5832 10.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.2587 -362.2144 -370.2116 -12.7047 4.5394 -1.8961

JOB |

Energies

Energy Value Units
SCF Done: -3063.21015923 Eh
Zero-point correction 1.037416 Eh
Thermal correction to Energy 1.106004 Eh
Thermal correction to Enthalpy 1.106948 Eh
Thermal correction to Gibbs Free Energy 0.929506 Eh
Sum of electronic and zero-point Energies -3062.172743 Eh
Sum of electronic and thermal Energies -3062.104156 Eh
Sum of electronic and thermal Enthalpies -3062.103211 Eh
Sum of electronic and thermal Free Energies -3062.280653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5348 -6.6228 -0.5832 10.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.2587 -362.2144 -370.2116 -12.7047 4.5394 -1.8961

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