GENERAL INFO

Title: 000012472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 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: -381.985429746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9930 3.9231 1.2662 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2388 -54.7020 -51.0277 -3.5426 2.4924 -2.0842

JOB |

Energies

Energy Value Units
SCF Done: -381.985434055 Eh
Zero-point correction 0.173072 Eh
Thermal correction to Energy 0.183236 Eh
Thermal correction to Enthalpy 0.184180 Eh
Thermal correction to Gibbs Free Energy 0.137472 Eh
Sum of electronic and zero-point Energies -381.812362 Eh
Sum of electronic and thermal Energies -381.802198 Eh
Sum of electronic and thermal Enthalpies -381.801254 Eh
Sum of electronic and thermal Free Energies -381.847962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8841 -3.3045 1.3150 4.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8500 -52.6682 -51.0205 -6.3069 -1.9163 2.8697

Report data Creative Commons License
This HTML file Creative Commons License