GENERAL INFO

Title: S-ts1prime_j_g2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478578
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C33H38NO9PdNa
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: -2298.21872089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7622 2.5634 -1.6406 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2716 -270.2325 -268.6366 -15.6143 24.3566 3.2585

JOB |

Energies

Energy Value Units
SCF Done: -2298.21872089 Eh
Zero-point correction 0.656980 Eh
Thermal correction to Energy 0.714570 Eh
Thermal correction to Enthalpy 0.715625 Eh
Thermal correction to Gibbs Free Energy 0.553218 Eh
Sum of electronic and zero-point Energies -2297.561741 Eh
Sum of electronic and thermal Energies -2297.504150 Eh
Sum of electronic and thermal Enthalpies -2297.503095 Eh
Sum of electronic and thermal Free Energies -2297.665502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7622 2.5634 -1.6406 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2716 -270.2324 -268.6366 -15.6144 24.3565 3.2585

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