GENERAL INFO

Title: R-int4prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478460
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: -2531.02753572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3256 -0.7435 -1.2887 7.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0193 -281.0465 -304.3429 25.9073 -11.1613 -1.2478

JOB |

Energies

Energy Value Units
SCF Done: -2531.02753572 Eh
Zero-point correction 0.778161 Eh
Thermal correction to Energy 0.840269 Eh
Thermal correction to Enthalpy 0.841324 Eh
Thermal correction to Gibbs Free Energy 0.675334 Eh
Sum of electronic and zero-point Energies -2530.249375 Eh
Sum of electronic and thermal Energies -2530.187267 Eh
Sum of electronic and thermal Enthalpies -2530.186212 Eh
Sum of electronic and thermal Free Energies -2530.352202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3256 -0.7435 -1.2887 7.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0193 -281.0466 -304.3429 25.9073 -11.1613 -1.2478

Report data Creative Commons License
This HTML file Creative Commons License