GENERAL INFO

Title: 000048476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30302
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: -917.862482209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0205 -0.2889 -0.9750 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8120 -114.4863 -120.0898 -4.2657 3.9183 -7.7863

JOB |

Energies

Energy Value Units
SCF Done: -917.862520864 Eh
Zero-point correction 0.341490 Eh
Thermal correction to Energy 0.363147 Eh
Thermal correction to Enthalpy 0.364091 Eh
Thermal correction to Gibbs Free Energy 0.289689 Eh
Sum of electronic and zero-point Energies -917.521031 Eh
Sum of electronic and thermal Energies -917.499374 Eh
Sum of electronic and thermal Enthalpies -917.498429 Eh
Sum of electronic and thermal Free Energies -917.572832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 0.5034 1.0716 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1940 -110.9712 -121.3883 1.0362 0.7778 7.9684

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