GENERAL INFO

Title: /Other_trials/Figure_S11 intermediate_A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216413
Program: Gaussian 09 EM64L-G09RevB.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


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1671 -1.6981 3.0067 6.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7784 -107.0684 -160.9340 -15.5688 -0.0135 7.9402

JOB |

Energies

Energy Value Units
Zero-point correction 0.471732 Eh
Thermal correction to Energy 0.496227 Eh
Thermal correction to Enthalpy 0.497171 Eh
Thermal correction to Gibbs Free Energy 0.418944 Eh
Sum of electronic and zero-point Energies -1264.146005 Eh
Sum of electronic and thermal Energies -1264.121510 Eh
Sum of electronic and thermal Enthalpies -1264.120565 Eh
Sum of electronic and thermal Free Energies -1264.198793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1671 -1.6981 3.0067 6.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7784 -107.0684 -160.9340 -15.5688 -0.0135 7.9402

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