GENERAL INFO

Title: 000187029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 5 O 6
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: -1424.26462039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8613 5.5386 1.6941 14.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2655 -161.7222 -162.0163 18.9816 31.1045 -3.2701

JOB |

Energies

Energy Value Units
SCF Done: -1424.26448433 Eh
Zero-point correction 0.428392 Eh
Thermal correction to Energy 0.458287 Eh
Thermal correction to Enthalpy 0.459231 Eh
Thermal correction to Gibbs Free Energy 0.360890 Eh
Sum of electronic and zero-point Energies -1423.836093 Eh
Sum of electronic and thermal Energies -1423.806197 Eh
Sum of electronic and thermal Enthalpies -1423.805253 Eh
Sum of electronic and thermal Free Energies -1423.903594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3022 -3.5340 3.0845 14.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6073 -159.2774 -159.2175 -2.0668 -27.4865 1.3744

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