GENERAL INFO

Title: /Water/mPW1PW91_6-31+G(d,p) intermediate_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216499
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
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: -1341.02277847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2138 5.2043 -1.8465 15.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6354 -130.9385 -155.9693 11.0174 10.2482 1.6780

JOB |

Energies

Energy Value Units
SCF Done: -1341.02277847 Eh
Zero-point correction 0.497479 Eh
Thermal correction to Energy 0.522824 Eh
Thermal correction to Enthalpy 0.523768 Eh
Thermal correction to Gibbs Free Energy 0.444087 Eh
Sum of electronic and zero-point Energies -1340.525300 Eh
Sum of electronic and thermal Energies -1340.499955 Eh
Sum of electronic and thermal Enthalpies -1340.499011 Eh
Sum of electronic and thermal Free Energies -1340.578692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2138 5.2043 -1.8465 15.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6354 -130.9385 -155.9693 11.0174 10.2482 1.6780

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