GENERAL INFO

Title: 000251563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1262.69192895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2172 1.0734 -2.7170 3.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5517 -142.8055 -171.1464 21.1537 12.0928 -8.2058

JOB |

Energies

Energy Value Units
SCF Done: -1262.69199535 Eh
Zero-point correction 0.443182 Eh
Thermal correction to Energy 0.468561 Eh
Thermal correction to Enthalpy 0.469506 Eh
Thermal correction to Gibbs Free Energy 0.388089 Eh
Sum of electronic and zero-point Energies -1262.248814 Eh
Sum of electronic and thermal Energies -1262.223434 Eh
Sum of electronic and thermal Enthalpies -1262.222490 Eh
Sum of electronic and thermal Free Energies -1262.303906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1900 1.1339 2.7140 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7476 -144.0639 -171.3286 -22.1678 11.6177 8.3170

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