GENERAL INFO

Title: 000033421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21852
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: -704.617862693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 -1.7978 0.5792 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9008 -91.3805 -99.6942 -0.2349 -0.0132 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -704.617854817 Eh
Zero-point correction 0.318367 Eh
Thermal correction to Energy 0.337035 Eh
Thermal correction to Enthalpy 0.337979 Eh
Thermal correction to Gibbs Free Energy 0.267825 Eh
Sum of electronic and zero-point Energies -704.299488 Eh
Sum of electronic and thermal Energies -704.280820 Eh
Sum of electronic and thermal Enthalpies -704.279876 Eh
Sum of electronic and thermal Free Energies -704.350030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 -1.7888 -0.6070 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8964 -91.3899 -99.6642 -0.0725 0.1170 1.9622

Report data Creative Commons License
This HTML file Creative Commons License