GENERAL INFO

Title: SR-int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478496
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.64391234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2855 9.4737 1.1997 9.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0464 -237.8354 -289.2419 -4.1299 17.9174 5.2133

JOB |

Energies

Energy Value Units
SCF Done: -2339.64391234 Eh
Zero-point correction 0.720375 Eh
Thermal correction to Energy 0.780127 Eh
Thermal correction to Enthalpy 0.781182 Eh
Thermal correction to Gibbs Free Energy 0.618004 Eh
Sum of electronic and zero-point Energies -2338.923538 Eh
Sum of electronic and thermal Energies -2338.863785 Eh
Sum of electronic and thermal Enthalpies -2338.862730 Eh
Sum of electronic and thermal Free Energies -2339.025909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2855 9.4737 1.1997 9.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0464 -237.8354 -289.2419 -4.1298 17.9174 5.2132

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