GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216233
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C26H27N2O3Rh
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: -1452.09143775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1660 -1.4772 -3.1859 4.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5445 -182.3033 -201.6769 -6.1615 8.2132 -2.7695

JOB |

Energies

Energy Value Units
SCF Done: -1452.09143775 Eh
Zero-point correction 0.473611 Eh
Thermal correction to Energy 0.505269 Eh
Thermal correction to Enthalpy 0.506213 Eh
Thermal correction to Gibbs Free Energy 0.410439 Eh
Sum of electronic and zero-point Energies -1451.617827 Eh
Sum of electronic and thermal Energies -1451.586169 Eh
Sum of electronic and thermal Enthalpies -1451.585224 Eh
Sum of electronic and thermal Free Energies -1451.680999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1660 -1.4771 -3.1859 4.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5443 -182.3032 -201.6770 -6.1615 8.2132 -2.7695

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