GENERAL INFO

Title: 000033890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21562
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: -704.626749159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5776 2.6701 -0.0221 2.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0865 -95.7467 -99.5982 -2.9326 -1.7607 -0.3557

JOB |

Energies

Energy Value Units
SCF Done: -704.626717081 Eh
Zero-point correction 0.317439 Eh
Thermal correction to Energy 0.335293 Eh
Thermal correction to Enthalpy 0.336237 Eh
Thermal correction to Gibbs Free Energy 0.270827 Eh
Sum of electronic and zero-point Energies -704.309278 Eh
Sum of electronic and thermal Energies -704.291424 Eh
Sum of electronic and thermal Enthalpies -704.290480 Eh
Sum of electronic and thermal Free Energies -704.355891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5013 -2.6842 -0.0898 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8597 -96.4921 -99.6681 -2.8284 1.1854 0.5960

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