GENERAL INFO

Title: R-int3prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2531.03112864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2941 -6.0016 -4.8996 8.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4307 -315.3618 -307.8043 -7.1507 3.8525 -10.7513

JOB |

Energies

Energy Value Units
SCF Done: -2531.03112864 Eh
Zero-point correction 0.776568 Eh
Thermal correction to Energy 0.839205 Eh
Thermal correction to Enthalpy 0.840260 Eh
Thermal correction to Gibbs Free Energy 0.676648 Eh
Sum of electronic and zero-point Energies -2530.254560 Eh
Sum of electronic and thermal Energies -2530.191924 Eh
Sum of electronic and thermal Enthalpies -2530.190869 Eh
Sum of electronic and thermal Free Energies -2530.354480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2941 -6.0016 -4.8996 8.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4307 -315.3618 -307.8043 -7.1507 3.8525 -10.7513

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