GENERAL INFO

Title: S-int1prime_i_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478444
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2488.46776222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1239 -3.1451 -1.9643 8.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8943 -274.6427 -290.1115 -25.3291 10.0753 -0.7266

JOB |

Energies

Energy Value Units
SCF Done: -2488.46776222 Eh
Zero-point correction 0.697056 Eh
Thermal correction to Energy 0.756265 Eh
Thermal correction to Enthalpy 0.757320 Eh
Thermal correction to Gibbs Free Energy 0.597450 Eh
Sum of electronic and zero-point Energies -2487.770706 Eh
Sum of electronic and thermal Energies -2487.711497 Eh
Sum of electronic and thermal Enthalpies -2487.710442 Eh
Sum of electronic and thermal Free Energies -2487.870313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1239 -3.1451 -1.9643 8.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8944 -274.6427 -290.1115 -25.3292 10.0753 -0.7265

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