GENERAL INFO

Title: /Other_trials/Figure_S9 intermediate_Aprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216416
Program: Gaussian 09 EM64L-G09RevB.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


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5520 1.5604 2.6472 20.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6463 -135.1415 -165.6542 15.9406 9.3442 3.4086

JOB |

Energies

Energy Value Units
Zero-point correction 0.497240 Eh
Thermal correction to Energy 0.522843 Eh
Thermal correction to Enthalpy 0.523787 Eh
Thermal correction to Gibbs Free Energy 0.443705 Eh
Sum of electronic and zero-point Energies -1340.525585 Eh
Sum of electronic and thermal Energies -1340.499983 Eh
Sum of electronic and thermal Enthalpies -1340.499039 Eh
Sum of electronic and thermal Free Energies -1340.579120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5520 1.5604 2.6472 20.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6463 -135.1415 -165.6542 15.9406 9.3442 3.4086

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