GENERAL INFO

Title: 000214795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3
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: -841.480054555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6544 -2.4932 1.8837 5.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9795 -121.1445 -108.9133 16.8874 -1.2439 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -841.480082303 Eh
Zero-point correction 0.316597 Eh
Thermal correction to Energy 0.335856 Eh
Thermal correction to Enthalpy 0.336800 Eh
Thermal correction to Gibbs Free Energy 0.265924 Eh
Sum of electronic and zero-point Energies -841.163486 Eh
Sum of electronic and thermal Energies -841.144227 Eh
Sum of electronic and thermal Enthalpies -841.143282 Eh
Sum of electronic and thermal Free Energies -841.214158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6996 -2.8758 -1.0375 5.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3916 -120.3914 -109.5890 -15.8926 0.6525 1.8539

Report data Creative Commons License
This HTML file Creative Commons License