GENERAL INFO

Title: 000117263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89644
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: -920.253062456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 1.1286 -0.6527 2.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5612 -102.8281 -124.6119 0.9445 10.9087 5.1148

JOB |

Energies

Energy Value Units
SCF Done: -920.253032845 Eh
Zero-point correction 0.386002 Eh
Thermal correction to Energy 0.409727 Eh
Thermal correction to Enthalpy 0.410671 Eh
Thermal correction to Gibbs Free Energy 0.329388 Eh
Sum of electronic and zero-point Energies -919.867031 Eh
Sum of electronic and thermal Energies -919.843306 Eh
Sum of electronic and thermal Enthalpies -919.842362 Eh
Sum of electronic and thermal Free Energies -919.923645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8629 2.0485 0.5368 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5976 -104.4683 -123.4019 0.2734 4.4976 -12.3548

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