GENERAL INFO

Title: 000164658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.455588386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2985 0.6740 -0.0766 16.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0980 -78.2220 -69.4475 5.3627 -0.0295 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -614.455589771 Eh
Zero-point correction 0.301273 Eh
Thermal correction to Energy 0.316777 Eh
Thermal correction to Enthalpy 0.317721 Eh
Thermal correction to Gibbs Free Energy 0.257945 Eh
Sum of electronic and zero-point Energies -614.154317 Eh
Sum of electronic and thermal Energies -614.138813 Eh
Sum of electronic and thermal Enthalpies -614.137869 Eh
Sum of electronic and thermal Free Energies -614.197645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0082 -0.9740 0.0442 16.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1046 -78.0653 -69.4478 -6.5156 -0.0995 -0.0270

Report data Creative Commons License
This HTML file Creative Commons License