GENERAL INFO

Title: IM3.5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493252
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C37H37NO2PPd
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2103.38156782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9960 -0.8029 1.1868 7.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4372 -225.4754 -231.3446 -8.3419 -5.8842 -2.2221

JOB |

Energies

Energy Value Units
SCF Done: -2103.38156782 Eh
Zero-point correction 0.655660 Eh
Thermal correction to Energy 0.693811 Eh
Thermal correction to Enthalpy 0.694755 Eh
Thermal correction to Gibbs Free Energy 0.578193 Eh
Sum of electronic and zero-point Energies -2102.725908 Eh
Sum of electronic and thermal Energies -2102.687757 Eh
Sum of electronic and thermal Enthalpies -2102.686813 Eh
Sum of electronic and thermal Free Energies -2102.803375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9960 -0.8029 1.1868 7.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4374 -225.4755 -231.3447 -8.3419 -5.8843 -2.2222

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