GENERAL INFO

Title: 000212922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125213
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: -917.782527678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -1.9882 3.7695 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8870 -110.1072 -120.5947 -1.2555 0.8236 2.7388

JOB |

Energies

Energy Value Units
SCF Done: -917.782492604 Eh
Zero-point correction 0.339503 Eh
Thermal correction to Energy 0.362087 Eh
Thermal correction to Enthalpy 0.363031 Eh
Thermal correction to Gibbs Free Energy 0.285215 Eh
Sum of electronic and zero-point Energies -917.442989 Eh
Sum of electronic and thermal Energies -917.420406 Eh
Sum of electronic and thermal Enthalpies -917.419461 Eh
Sum of electronic and thermal Free Energies -917.497278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 -2.4021 3.4502 4.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3028 -110.6219 -120.3587 -0.9097 1.0723 3.5893

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