GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216494
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: -1264.56644473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1808 0.2804 -3.6541 14.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5982 -130.4033 -157.7604 14.4748 -13.5012 8.1201

JOB |

Energies

Energy Value Units
SCF Done: -1264.56644473 Eh
Zero-point correction 0.466113 Eh
Thermal correction to Energy 0.490959 Eh
Thermal correction to Enthalpy 0.491903 Eh
Thermal correction to Gibbs Free Energy 0.413105 Eh
Sum of electronic and zero-point Energies -1264.100332 Eh
Sum of electronic and thermal Energies -1264.075486 Eh
Sum of electronic and thermal Enthalpies -1264.074542 Eh
Sum of electronic and thermal Free Energies -1264.153340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1808 0.2804 -3.6541 14.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5982 -130.4033 -157.7604 14.4748 -13.5012 8.1201

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