GENERAL INFO

Title: 000018231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.306843671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6881 -1.9429 2.0586 6.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5237 -59.3879 -80.2962 2.1725 -0.8417 4.3877

JOB |

Energies

Energy Value Units
SCF Done: -708.306826838 Eh
Zero-point correction 0.271163 Eh
Thermal correction to Energy 0.287745 Eh
Thermal correction to Enthalpy 0.288690 Eh
Thermal correction to Gibbs Free Energy 0.226297 Eh
Sum of electronic and zero-point Energies -708.035663 Eh
Sum of electronic and thermal Energies -708.019081 Eh
Sum of electronic and thermal Enthalpies -708.018137 Eh
Sum of electronic and thermal Free Energies -708.080530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9398 4.7194 -2.4180 5.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3703 -50.5484 -80.6577 -2.9148 4.3097 -2.3748

Report data Creative Commons License
This HTML file Creative Commons License