GENERAL INFO

Title: R-int6prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478550
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: -2530.97832714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 0.3899 1.1466 3.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6551 -310.1908 -312.1455 -9.0628 -14.6632 9.6950

JOB |

Energies

Energy Value Units
SCF Done: -2530.97832714 Eh
Zero-point correction 0.778552 Eh
Thermal correction to Energy 0.840607 Eh
Thermal correction to Enthalpy 0.841662 Eh
Thermal correction to Gibbs Free Energy 0.677786 Eh
Sum of electronic and zero-point Energies -2530.199775 Eh
Sum of electronic and thermal Energies -2530.137720 Eh
Sum of electronic and thermal Enthalpies -2530.136665 Eh
Sum of electronic and thermal Free Energies -2530.300541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 0.3899 1.1466 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.6550 -310.1907 -312.1454 -9.0627 -14.6632 9.6950

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