GENERAL INFO

Title: 000034301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 3
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: -727.320970983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5954 4.0750 0.1399 4.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1189 -85.8923 -99.0320 -4.7145 3.2318 0.2508

JOB |

Energies

Energy Value Units
SCF Done: -727.320974806 Eh
Zero-point correction 0.297092 Eh
Thermal correction to Energy 0.315813 Eh
Thermal correction to Enthalpy 0.316757 Eh
Thermal correction to Gibbs Free Energy 0.248164 Eh
Sum of electronic and zero-point Energies -727.023883 Eh
Sum of electronic and thermal Energies -727.005162 Eh
Sum of electronic and thermal Enthalpies -727.004218 Eh
Sum of electronic and thermal Free Energies -727.072810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 4.0665 0.2568 4.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0932 -85.9796 -99.0395 4.2986 3.4082 0.8475

Report data Creative Commons License
This HTML file Creative Commons License