GENERAL INFO

Title: 000167584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 7 O 3
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: -1308.13753210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3694 0.9887 0.2086 1.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3781 -169.3333 -162.3937 6.5947 -1.3599 0.8907

JOB |

Energies

Energy Value Units
SCF Done: -1308.13749907 Eh
Zero-point correction 0.433841 Eh
Thermal correction to Energy 0.458071 Eh
Thermal correction to Enthalpy 0.459016 Eh
Thermal correction to Gibbs Free Energy 0.377696 Eh
Sum of electronic and zero-point Energies -1307.703658 Eh
Sum of electronic and thermal Energies -1307.679428 Eh
Sum of electronic and thermal Enthalpies -1307.678483 Eh
Sum of electronic and thermal Free Energies -1307.759803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 0.9478 0.1121 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5501 -171.0522 -162.6082 7.6396 -1.7108 1.7936

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