GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) intermediate_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216497
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
Calculation type: Geometry optimization Minimum
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: -1264.58559241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9818 1.2895 0.4456 1.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6484 -151.8387 -129.8371 1.3680 -7.3246 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -1264.58559241 Eh
Zero-point correction 0.467991 Eh
Thermal correction to Energy 0.493819 Eh
Thermal correction to Enthalpy 0.494763 Eh
Thermal correction to Gibbs Free Energy 0.411579 Eh
Sum of electronic and zero-point Energies -1264.117601 Eh
Sum of electronic and thermal Energies -1264.091774 Eh
Sum of electronic and thermal Enthalpies -1264.090830 Eh
Sum of electronic and thermal Free Energies -1264.174014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9818 1.2895 0.4456 1.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6484 -151.8387 -129.8371 1.3680 -7.3246 -2.0637

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