GENERAL INFO

Title: 000048759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.872425654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5176 -1.9948 -0.5353 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1673 -120.4046 -124.8933 -0.5525 -1.7631 -0.2285

JOB |

Energies

Energy Value Units
SCF Done: -917.872352207 Eh
Zero-point correction 0.342252 Eh
Thermal correction to Energy 0.363621 Eh
Thermal correction to Enthalpy 0.364565 Eh
Thermal correction to Gibbs Free Energy 0.290064 Eh
Sum of electronic and zero-point Energies -917.530100 Eh
Sum of electronic and thermal Energies -917.508731 Eh
Sum of electronic and thermal Enthalpies -917.507787 Eh
Sum of electronic and thermal Free Energies -917.582288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5618 -1.9430 0.5950 2.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7213 -120.7125 -124.6754 0.9393 -2.5360 -0.1294

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