GENERAL INFO

Title: 000232657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O3
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: -727.298959930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5278 -0.3631 -0.6110 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1788 -94.1583 -88.7939 -19.6707 3.8502 1.0429

JOB |

Energies

Energy Value Units
SCF Done: -727.298953371 Eh
Zero-point correction 0.301036 Eh
Thermal correction to Energy 0.317903 Eh
Thermal correction to Enthalpy 0.318847 Eh
Thermal correction to Gibbs Free Energy 0.254922 Eh
Sum of electronic and zero-point Energies -726.997917 Eh
Sum of electronic and thermal Energies -726.981051 Eh
Sum of electronic and thermal Enthalpies -726.980107 Eh
Sum of electronic and thermal Free Energies -727.044031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -0.3905 -0.5966 0.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6558 -93.7953 -88.8436 -19.4431 4.6703 1.0217

Report data Creative Commons License
This HTML file Creative Commons License