GENERAL INFO

Title: IM2c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
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: -3102.46719325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1447 -12.7156 -3.6482 13.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.4859 -331.0659 -384.7405 -28.2678 9.9110 14.6930

JOB |

Energies

Energy Value Units
SCF Done: -3102.46719325 Eh
Zero-point correction 1.066342 Eh
Thermal correction to Energy 1.136972 Eh
Thermal correction to Enthalpy 1.137916 Eh
Thermal correction to Gibbs Free Energy 0.955204 Eh
Sum of electronic and zero-point Energies -3101.400852 Eh
Sum of electronic and thermal Energies -3101.330222 Eh
Sum of electronic and thermal Enthalpies -3101.329277 Eh
Sum of electronic and thermal Free Energies -3101.511990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1448 -12.7156 -3.6482 13.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.4859 -331.0659 -384.7404 -28.2678 9.9110 14.6930

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