GENERAL INFO

Title: IM2c-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328971
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: -3063.21203560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8047 -5.8419 -1.7531 9.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.5612 -363.0692 -372.6436 -12.1304 2.3242 3.8619

JOB |

Energies

Energy Value Units
SCF Done: -3063.21203560 Eh
Zero-point correction 1.036338 Eh
Thermal correction to Energy 1.105380 Eh
Thermal correction to Enthalpy 1.106325 Eh
Thermal correction to Gibbs Free Energy 0.926278 Eh
Sum of electronic and zero-point Energies -3062.175698 Eh
Sum of electronic and thermal Energies -3062.106655 Eh
Sum of electronic and thermal Enthalpies -3062.105711 Eh
Sum of electronic and thermal Free Energies -3062.285758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8047 -5.8419 -1.7531 9.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.5612 -363.0692 -372.6435 -12.1304 2.3242 3.8619

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