GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) intermediate_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216496
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: -1264.62200294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4981 1.9122 4.8918 9.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3371 -130.6274 -154.7525 12.6220 -6.5188 3.8849

JOB |

Energies

Energy Value Units
SCF Done: -1264.62200294 Eh
Zero-point correction 0.470943 Eh
Thermal correction to Energy 0.496236 Eh
Thermal correction to Enthalpy 0.497180 Eh
Thermal correction to Gibbs Free Energy 0.415638 Eh
Sum of electronic and zero-point Energies -1264.151060 Eh
Sum of electronic and thermal Energies -1264.125767 Eh
Sum of electronic and thermal Enthalpies -1264.124823 Eh
Sum of electronic and thermal Free Energies -1264.206364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4981 1.9122 4.8918 9.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3371 -130.6274 -154.7525 12.6220 -6.5188 3.8849

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