GENERAL INFO

Title: 000104163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 4 O 1
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: -728.005280363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9915 -2.8555 4.1283 5.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0412 -108.2454 -99.2336 1.5153 -1.5176 3.8953

JOB |

Energies

Energy Value Units
SCF Done: -728.005276386 Eh
Zero-point correction 0.372470 Eh
Thermal correction to Energy 0.393149 Eh
Thermal correction to Enthalpy 0.394093 Eh
Thermal correction to Gibbs Free Energy 0.319961 Eh
Sum of electronic and zero-point Energies -727.632806 Eh
Sum of electronic and thermal Energies -727.612127 Eh
Sum of electronic and thermal Enthalpies -727.611183 Eh
Sum of electronic and thermal Free Energies -727.685315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0174 2.8667 -4.1142 5.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1137 -108.7999 -99.6171 -1.2849 1.7680 4.4763

Report data Creative Commons License
This HTML file Creative Commons License