GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216490
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
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: -1264.57849983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8092 2.4699 1.7672 8.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9254 -126.9929 -149.1250 -14.8212 -1.8769 13.4915

JOB |

Energies

Energy Value Units
SCF Done: -1264.57849983 Eh
Zero-point correction 0.466396 Eh
Thermal correction to Energy 0.491931 Eh
Thermal correction to Enthalpy 0.492876 Eh
Thermal correction to Gibbs Free Energy 0.410643 Eh
Sum of electronic and zero-point Energies -1264.112104 Eh
Sum of electronic and thermal Energies -1264.086568 Eh
Sum of electronic and thermal Enthalpies -1264.085624 Eh
Sum of electronic and thermal Free Energies -1264.167856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8092 2.4699 1.7672 8.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9254 -126.9929 -149.1250 -14.8212 -1.8769 13.4915

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