GENERAL INFO

Title: /Water/B3LYP-D3(BJ)_6311+G(d,p) TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
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: -1265.26069254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5252 2.6720 1.5532 8.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3455 -128.0596 -151.9187 -14.1499 -1.1425 13.2372

JOB |

Energies

Energy Value Units
SCF Done: -1265.26069254 Eh
Zero-point correction 0.461239 Eh
Thermal correction to Energy 0.486984 Eh
Thermal correction to Enthalpy 0.487928 Eh
Thermal correction to Gibbs Free Energy 0.404942 Eh
Sum of electronic and zero-point Energies -1264.799454 Eh
Sum of electronic and thermal Energies -1264.773709 Eh
Sum of electronic and thermal Enthalpies -1264.772765 Eh
Sum of electronic and thermal Free Energies -1264.855750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5252 2.6720 1.5532 8.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3455 -128.0596 -151.9187 -14.1499 -1.1425 13.2372

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