GENERAL INFO

Title: 000297820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O6
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: -1314.94091344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8669 -1.9291 -0.1490 3.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6195 -131.1785 -169.2228 -9.4245 -2.7267 -11.4706

JOB |

Energies

Energy Value Units
SCF Done: -1314.94088422 Eh
Zero-point correction 0.419167 Eh
Thermal correction to Energy 0.447815 Eh
Thermal correction to Enthalpy 0.448759 Eh
Thermal correction to Gibbs Free Energy 0.352873 Eh
Sum of electronic and zero-point Energies -1314.521717 Eh
Sum of electronic and thermal Energies -1314.493069 Eh
Sum of electronic and thermal Enthalpies -1314.492125 Eh
Sum of electronic and thermal Free Energies -1314.588011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5446 -2.1833 -0.8502 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7393 -130.2230 -173.3745 -12.0733 -5.0392 -1.0404

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