GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216225
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H33N2O2Rh
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1647.04496911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1874 -0.6588 0.5995 6.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1457 -241.5369 -214.2782 7.8733 -0.5946 7.8892

JOB |

Energies

Energy Value Units
SCF Done: -1647.04496911 Eh
Zero-point correction 0.577584 Eh
Thermal correction to Energy 0.613567 Eh
Thermal correction to Enthalpy 0.614512 Eh
Thermal correction to Gibbs Free Energy 0.508146 Eh
Sum of electronic and zero-point Energies -1646.467385 Eh
Sum of electronic and thermal Energies -1646.431402 Eh
Sum of electronic and thermal Enthalpies -1646.430457 Eh
Sum of electronic and thermal Free Energies -1646.536824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1874 -0.6588 0.5996 6.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1458 -241.5371 -214.2784 7.8733 -0.5946 7.8891

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