GENERAL INFO

Title: 000129468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 7 O 2
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: -1041.52867629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 0.7459 -4.0141 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6289 -113.6423 -144.9371 0.8541 -27.3755 -16.9235

JOB |

Energies

Energy Value Units
SCF Done: -1041.52859912 Eh
Zero-point correction 0.372578 Eh
Thermal correction to Energy 0.395417 Eh
Thermal correction to Enthalpy 0.396361 Eh
Thermal correction to Gibbs Free Energy 0.317578 Eh
Sum of electronic and zero-point Energies -1041.156021 Eh
Sum of electronic and thermal Energies -1041.133182 Eh
Sum of electronic and thermal Enthalpies -1041.132238 Eh
Sum of electronic and thermal Free Energies -1041.211021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1054 -0.2445 3.4926 4.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1439 -137.9774 -131.5703 25.1048 -4.7401 25.9187

Report data Creative Commons License
This HTML file Creative Commons License