GENERAL INFO

Title: 000033892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -704.613848816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -2.2468 0.1350 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9573 -95.0099 -99.1108 3.2353 0.6297 -0.5032

JOB |

Energies

Energy Value Units
SCF Done: -704.613855569 Eh
Zero-point correction 0.317866 Eh
Thermal correction to Energy 0.334969 Eh
Thermal correction to Enthalpy 0.335913 Eh
Thermal correction to Gibbs Free Energy 0.272271 Eh
Sum of electronic and zero-point Energies -704.295990 Eh
Sum of electronic and thermal Energies -704.278886 Eh
Sum of electronic and thermal Enthalpies -704.277942 Eh
Sum of electronic and thermal Free Energies -704.341584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1593 -2.2610 0.1477 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9721 -95.4324 -99.1092 3.2760 0.5824 -0.4922

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