GENERAL INFO

Title: /Other_trials/Figure_S9 intermediate_A1prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216415
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
-5.0039 6.7333 4.7394 9.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4610 -146.3231 -152.2129 -10.5989 -10.5743 -0.4674

JOB |

Energies

Energy Value Units
Zero-point correction 0.495965 Eh
Thermal correction to Energy 0.524554 Eh
Thermal correction to Enthalpy 0.525499 Eh
Thermal correction to Gibbs Free Energy 0.434524 Eh
Sum of electronic and zero-point Energies -1340.544450 Eh
Sum of electronic and thermal Energies -1340.515861 Eh
Sum of electronic and thermal Enthalpies -1340.514917 Eh
Sum of electronic and thermal Free Energies -1340.605891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0039 6.7333 4.7394 9.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4610 -146.3231 -152.2129 -10.5989 -10.5743 -0.4674

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