GENERAL INFO

Title: 000294208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190180
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: -917.808004763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -1.0666 -0.0135 1.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8456 -113.5677 -132.1318 -0.0365 3.8003 0.2068

JOB |

Energies

Energy Value Units
SCF Done: -917.807915624 Eh
Zero-point correction 0.347657 Eh
Thermal correction to Energy 0.366566 Eh
Thermal correction to Enthalpy 0.367511 Eh
Thermal correction to Gibbs Free Energy 0.296906 Eh
Sum of electronic and zero-point Energies -917.460259 Eh
Sum of electronic and thermal Energies -917.441349 Eh
Sum of electronic and thermal Enthalpies -917.440405 Eh
Sum of electronic and thermal Free Energies -917.511010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0056 -1.0667 1.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6592 -131.3233 -113.9767 -5.2744 -0.0199 -0.0751

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