GENERAL INFO

Title: IM1c-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328980
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58O9Rh2
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: -3023.97240726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7208 -4.4080 -0.8092 9.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8705 -361.6591 -359.7228 -11.5217 0.2816 -1.7983

JOB |

Energies

Energy Value Units
SCF Done: -3023.97240726 Eh
Zero-point correction 1.006798 Eh
Thermal correction to Energy 1.074932 Eh
Thermal correction to Enthalpy 1.075876 Eh
Thermal correction to Gibbs Free Energy 0.896596 Eh
Sum of electronic and zero-point Energies -3022.965610 Eh
Sum of electronic and thermal Energies -3022.897476 Eh
Sum of electronic and thermal Enthalpies -3022.896531 Eh
Sum of electronic and thermal Free Energies -3023.075811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7208 -4.4080 -0.8092 9.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.8705 -361.6592 -359.7228 -11.5217 0.2816 -1.7983

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