GENERAL INFO

Title: 000117217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -920.255722790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7130 -1.6750 0.2244 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5547 -109.0042 -119.9131 -12.5370 -10.7560 -0.3764

JOB |

Energies

Energy Value Units
SCF Done: -920.255735650 Eh
Zero-point correction 0.386871 Eh
Thermal correction to Energy 0.410133 Eh
Thermal correction to Enthalpy 0.411077 Eh
Thermal correction to Gibbs Free Energy 0.331841 Eh
Sum of electronic and zero-point Energies -919.868864 Eh
Sum of electronic and thermal Energies -919.845602 Eh
Sum of electronic and thermal Enthalpies -919.844658 Eh
Sum of electronic and thermal Free Energies -919.923894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6814 -3.7175 0.0144 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3402 -124.6370 -121.4148 4.3411 -6.4421 7.7561

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