GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) intermediate_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216495
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O5
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: -1339.80824200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0406 1.6292 0.1430 5.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3222 -153.7798 -142.7290 -4.8977 12.0596 -7.5560

JOB |

Energies

Energy Value Units
SCF Done: -1339.80824200 Eh
Zero-point correction 0.475886 Eh
Thermal correction to Energy 0.501795 Eh
Thermal correction to Enthalpy 0.502739 Eh
Thermal correction to Gibbs Free Energy 0.420124 Eh
Sum of electronic and zero-point Energies -1339.332356 Eh
Sum of electronic and thermal Energies -1339.306447 Eh
Sum of electronic and thermal Enthalpies -1339.305503 Eh
Sum of electronic and thermal Free Energies -1339.388118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0406 1.6292 0.1430 5.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3222 -153.7798 -142.7290 -4.8977 12.0596 -7.5560

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