GENERAL INFO

Title: TS2N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472148
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C56H50Cs2NO4P2Pd
Calculation type: Geometry optimization TS
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: -3365.73366513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1611 -1.4680 5.0522 16.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.4248 -344.3887 -369.1240 29.5839 -16.1930 46.4530

JOB |

Energies

Energy Value Units
SCF Done: -3365.73366513 Eh
Zero-point correction 0.917927 Eh
Thermal correction to Energy 0.980940 Eh
Thermal correction to Enthalpy 0.981884 Eh
Thermal correction to Gibbs Free Energy 0.808814 Eh
Sum of electronic and zero-point Energies -3364.815738 Eh
Sum of electronic and thermal Energies -3364.752725 Eh
Sum of electronic and thermal Enthalpies -3364.751781 Eh
Sum of electronic and thermal Free Energies -3364.924851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1611 -1.4680 5.0522 16.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.4247 -344.3887 -369.1240 29.5838 -16.1929 46.4530

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