GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216492
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C24H31N2O7
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: -1568.74460119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4537 -8.7780 4.6727 9.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6515 -136.6824 -182.8083 2.1870 9.0331 -2.4456

JOB |

Energies

Energy Value Units
SCF Done: -1568.74460119 Eh
Zero-point correction 0.535210 Eh
Thermal correction to Energy 0.567411 Eh
Thermal correction to Enthalpy 0.568356 Eh
Thermal correction to Gibbs Free Energy 0.469436 Eh
Sum of electronic and zero-point Energies -1568.209391 Eh
Sum of electronic and thermal Energies -1568.177190 Eh
Sum of electronic and thermal Enthalpies -1568.176246 Eh
Sum of electronic and thermal Free Energies -1568.275165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4537 -8.7780 4.6727 9.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6515 -136.6824 -182.8083 2.1870 9.0331 -2.4456

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