GENERAL INFO

Title: 000213179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O4
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: -959.502460911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4671 0.8670 3.6035 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0511 -119.6081 -125.1936 0.4683 -4.7293 3.4524

JOB |

Energies

Energy Value Units
SCF Done: -959.502411801 Eh
Zero-point correction 0.414491 Eh
Thermal correction to Energy 0.439411 Eh
Thermal correction to Enthalpy 0.440355 Eh
Thermal correction to Gibbs Free Energy 0.356346 Eh
Sum of electronic and zero-point Energies -959.087921 Eh
Sum of electronic and thermal Energies -959.063001 Eh
Sum of electronic and thermal Enthalpies -959.062056 Eh
Sum of electronic and thermal Free Energies -959.146066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5373 -2.2216 2.8832 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6113 -118.0710 -126.8503 -1.5996 4.8944 -0.3427

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