GENERAL INFO

Title: 000289056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O4
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: -917.878763559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3741 -3.9366 0.3676 4.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5174 -114.8811 -127.7504 -7.4608 -0.5623 -4.7584

JOB |

Energies

Energy Value Units
SCF Done: -917.878769677 Eh
Zero-point correction 0.341433 Eh
Thermal correction to Energy 0.363420 Eh
Thermal correction to Enthalpy 0.364364 Eh
Thermal correction to Gibbs Free Energy 0.287598 Eh
Sum of electronic and zero-point Energies -917.537337 Eh
Sum of electronic and thermal Energies -917.515350 Eh
Sum of electronic and thermal Enthalpies -917.514405 Eh
Sum of electronic and thermal Free Energies -917.591171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 4.0256 0.2872 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9092 -115.6564 -127.8542 -6.9415 -0.1755 4.6681

Report data Creative Commons License
This HTML file Creative Commons License