GENERAL INFO

Title: 000212917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125128
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: -959.510961539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8275 -1.4045 1.5101 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2423 -125.1779 -125.0685 10.2206 7.6713 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -959.510904795 Eh
Zero-point correction 0.414398 Eh
Thermal correction to Energy 0.439310 Eh
Thermal correction to Enthalpy 0.440254 Eh
Thermal correction to Gibbs Free Energy 0.355686 Eh
Sum of electronic and zero-point Energies -959.096507 Eh
Sum of electronic and thermal Energies -959.071595 Eh
Sum of electronic and thermal Enthalpies -959.070650 Eh
Sum of electronic and thermal Free Energies -959.155218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 0.8838 -1.8842 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9754 -124.6743 -125.2778 -12.1202 -4.4208 0.6292

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