GENERAL INFO

Title: IM2_from_deam
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314029
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C41H47NP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2452.62862475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5379 -3.7883 -3.1332 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6233 -284.1022 -283.7990 -0.1819 2.2651 -11.6205

JOB |

Energies

Energy Value Units
SCF Done: -2452.62862475 Eh
Zero-point correction 0.779277 Eh
Thermal correction to Energy 0.823910 Eh
Thermal correction to Enthalpy 0.824854 Eh
Thermal correction to Gibbs Free Energy 0.697983 Eh
Sum of electronic and zero-point Energies -2451.849348 Eh
Sum of electronic and thermal Energies -2451.804715 Eh
Sum of electronic and thermal Enthalpies -2451.803771 Eh
Sum of electronic and thermal Free Energies -2451.930642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5379 -3.7883 -3.1332 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6233 -284.1022 -283.7990 -0.1819 2.2651 -11.6205

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