GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216491
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: -1264.57382810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 2.7131 3.7112 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9756 -128.8122 -156.4693 3.4916 -13.2064 -4.8702

JOB |

Energies

Energy Value Units
SCF Done: -1264.57382810 Eh
Zero-point correction 0.467706 Eh
Thermal correction to Energy 0.492791 Eh
Thermal correction to Enthalpy 0.493735 Eh
Thermal correction to Gibbs Free Energy 0.413388 Eh
Sum of electronic and zero-point Energies -1264.106122 Eh
Sum of electronic and thermal Energies -1264.081037 Eh
Sum of electronic and thermal Enthalpies -1264.080093 Eh
Sum of electronic and thermal Free Energies -1264.160440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 2.7131 3.7112 5.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9757 -128.8122 -156.4693 3.4916 -13.2064 -4.8702

Report data Creative Commons License
This HTML file Creative Commons License