GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216441
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: -1264.60630830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9494 1.6033 4.0381 9.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4927 -130.9815 -154.6478 12.6326 -5.0498 3.8542

JOB |

Energies

Energy Value Units
SCF Done: -1264.60630830 Eh
Zero-point correction 0.471318 Eh
Thermal correction to Energy 0.496423 Eh
Thermal correction to Enthalpy 0.497367 Eh
Thermal correction to Gibbs Free Energy 0.417029 Eh
Sum of electronic and zero-point Energies -1264.134990 Eh
Sum of electronic and thermal Energies -1264.109885 Eh
Sum of electronic and thermal Enthalpies -1264.108941 Eh
Sum of electronic and thermal Free Energies -1264.189279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9494 1.6033 4.0381 9.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4927 -130.9815 -154.6478 12.6326 -5.0498 3.8542

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