GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216493
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -1341.00318019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2023 6.2110 2.4763 13.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6981 -132.1397 -164.1478 1.7181 -0.5964 6.5796

JOB |

Energies

Energy Value Units
SCF Done: -1341.00318019 Eh
Zero-point correction 0.496226 Eh
Thermal correction to Energy 0.522814 Eh
Thermal correction to Enthalpy 0.523758 Eh
Thermal correction to Gibbs Free Energy 0.440963 Eh
Sum of electronic and zero-point Energies -1340.506954 Eh
Sum of electronic and thermal Energies -1340.480366 Eh
Sum of electronic and thermal Enthalpies -1340.479422 Eh
Sum of electronic and thermal Free Energies -1340.562217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2023 6.2110 2.4763 13.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6981 -132.1397 -164.1478 1.7181 -0.5965 6.5796

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