GENERAL INFO

Title: 000001870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5
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: -702.195148088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6293 5.8100 -0.0032 8.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2919 -85.6193 -97.8303 -15.1254 0.2142 0.2432

JOB |

Energies

Energy Value Units
SCF Done: -702.195151222 Eh
Zero-point correction 0.275591 Eh
Thermal correction to Energy 0.291722 Eh
Thermal correction to Enthalpy 0.292666 Eh
Thermal correction to Gibbs Free Energy 0.229897 Eh
Sum of electronic and zero-point Energies -701.919560 Eh
Sum of electronic and thermal Energies -701.903429 Eh
Sum of electronic and thermal Enthalpies -701.902485 Eh
Sum of electronic and thermal Free Energies -701.965254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5889 -5.8556 0.0559 8.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3816 -86.2630 -97.8294 -17.5595 0.1229 -0.0900

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