GENERAL INFO

Title: 000166876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103547
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: -1308.13751917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3471 -0.9240 0.0608 0.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3861 -166.6070 -162.1776 6.0755 2.0055 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -1308.13740168 Eh
Zero-point correction 0.433291 Eh
Thermal correction to Energy 0.457755 Eh
Thermal correction to Enthalpy 0.458699 Eh
Thermal correction to Gibbs Free Energy 0.375885 Eh
Sum of electronic and zero-point Energies -1307.704111 Eh
Sum of electronic and thermal Energies -1307.679646 Eh
Sum of electronic and thermal Enthalpies -1307.678702 Eh
Sum of electronic and thermal Free Energies -1307.761516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 0.9343 -0.0892 0.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7641 -167.2642 -162.2713 -6.8492 -2.2804 -0.3169

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