GENERAL INFO

Title: 000192590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -648.834323021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 0.5370 -2.7791 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7443 -72.7657 -82.2661 -7.3207 -3.1473 8.0573

JOB |

Energies

Energy Value Units
SCF Done: -648.834336512 Eh
Zero-point correction 0.241912 Eh
Thermal correction to Energy 0.257167 Eh
Thermal correction to Enthalpy 0.258111 Eh
Thermal correction to Gibbs Free Energy 0.197442 Eh
Sum of electronic and zero-point Energies -648.592424 Eh
Sum of electronic and thermal Energies -648.577170 Eh
Sum of electronic and thermal Enthalpies -648.576225 Eh
Sum of electronic and thermal Free Energies -648.636894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 -0.5484 -2.7858 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3401 -74.5272 -82.1193 -7.3269 3.8656 -7.9511

Report data Creative Commons License
This HTML file Creative Commons License