GENERAL INFO

Title: /Water/B3LYP-D3(BJ)_6311+G(d,p) TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216472
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -1341.72211732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7713 6.7276 2.3200 14.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7060 -135.0146 -166.0950 0.1315 0.3553 6.3614

JOB |

Energies

Energy Value Units
SCF Done: -1341.72211732 Eh
Zero-point correction 0.490852 Eh
Thermal correction to Energy 0.517519 Eh
Thermal correction to Enthalpy 0.518463 Eh
Thermal correction to Gibbs Free Energy 0.435379 Eh
Sum of electronic and zero-point Energies -1341.231265 Eh
Sum of electronic and thermal Energies -1341.204599 Eh
Sum of electronic and thermal Enthalpies -1341.203655 Eh
Sum of electronic and thermal Free Energies -1341.286738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7713 6.7276 2.3200 14.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7060 -135.0146 -166.0949 0.1315 0.3553 6.3614

Report data Creative Commons License
This HTML file Creative Commons License