GENERAL INFO

Title: 000276399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O5
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: -1239.68638396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.9132 2.4388 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6613 -158.9791 -166.4566 9.6534 0.1360 5.9733

JOB |

Energies

Energy Value Units
SCF Done: -1239.68627488 Eh
Zero-point correction 0.416981 Eh
Thermal correction to Energy 0.441905 Eh
Thermal correction to Enthalpy 0.442849 Eh
Thermal correction to Gibbs Free Energy 0.362602 Eh
Sum of electronic and zero-point Energies -1239.269293 Eh
Sum of electronic and thermal Energies -1239.244370 Eh
Sum of electronic and thermal Enthalpies -1239.243426 Eh
Sum of electronic and thermal Free Energies -1239.323673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 0.2377 2.5182 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2642 -159.0478 -161.9347 9.4027 3.6329 9.3208

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