GENERAL INFO

Title: 000217853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O5
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: -1353.88399180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 -1.6198 -1.9922 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0806 -162.2146 -180.3955 -6.0769 20.2014 -4.4527

JOB |

Energies

Energy Value Units
SCF Done: -1353.88389172 Eh
Zero-point correction 0.433330 Eh
Thermal correction to Energy 0.461118 Eh
Thermal correction to Enthalpy 0.462062 Eh
Thermal correction to Gibbs Free Energy 0.373454 Eh
Sum of electronic and zero-point Energies -1353.450562 Eh
Sum of electronic and thermal Energies -1353.422774 Eh
Sum of electronic and thermal Enthalpies -1353.421829 Eh
Sum of electronic and thermal Free Energies -1353.510438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1528 -1.2764 2.2694 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8193 -160.6843 -182.7381 10.0964 18.1088 1.4837

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