GENERAL INFO

Title: 000210926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N7O
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: -1197.11142070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 0.0407 -1.5776 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8334 -157.1595 -142.8044 -5.9835 9.1952 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1197.11140998 Eh
Zero-point correction 0.451711 Eh
Thermal correction to Energy 0.476166 Eh
Thermal correction to Enthalpy 0.477111 Eh
Thermal correction to Gibbs Free Energy 0.393340 Eh
Sum of electronic and zero-point Energies -1196.659699 Eh
Sum of electronic and thermal Energies -1196.635244 Eh
Sum of electronic and thermal Enthalpies -1196.634299 Eh
Sum of electronic and thermal Free Energies -1196.718070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 1.6350 0.3371 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6930 -141.4985 -155.6402 7.5516 -2.8354 2.7380

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