GENERAL INFO

Title: 000207763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O5
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: -1393.13474470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9882 -2.5120 2.8341 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9136 -140.4948 -186.0203 5.3761 -24.6630 -13.6921

JOB |

Energies

Energy Value Units
SCF Done: -1393.13481670 Eh
Zero-point correction 0.460742 Eh
Thermal correction to Energy 0.490835 Eh
Thermal correction to Enthalpy 0.491780 Eh
Thermal correction to Gibbs Free Energy 0.396697 Eh
Sum of electronic and zero-point Energies -1392.674075 Eh
Sum of electronic and thermal Energies -1392.643981 Eh
Sum of electronic and thermal Enthalpies -1392.643037 Eh
Sum of electronic and thermal Free Energies -1392.738120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3597 2.2670 -3.1705 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2082 -145.3158 -186.1509 -5.2513 24.9479 -14.7638

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