GENERAL INFO

Title: 000000895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -805.841886520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 -0.6871 -3.0636 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0225 -102.5854 -107.8092 12.0022 13.5633 -3.9141

JOB |

Energies

Energy Value Units
SCF Done: -805.841808242 Eh
Zero-point correction 0.356138 Eh
Thermal correction to Energy 0.376587 Eh
Thermal correction to Enthalpy 0.377531 Eh
Thermal correction to Gibbs Free Energy 0.304018 Eh
Sum of electronic and zero-point Energies -805.485670 Eh
Sum of electronic and thermal Energies -805.465221 Eh
Sum of electronic and thermal Enthalpies -805.464277 Eh
Sum of electronic and thermal Free Energies -805.537791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 0.5383 -3.1094 3.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8668 -99.0814 -108.5268 11.2968 -13.5697 2.8312

Report data Creative Commons License
This HTML file Creative Commons License