GENERAL INFO

Title: 000007615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -961.777321444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.5163 -0.0052 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5736 -122.1346 -132.9576 0.0317 21.5844 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -961.777319140 Eh
Zero-point correction 0.455176 Eh
Thermal correction to Energy 0.481678 Eh
Thermal correction to Enthalpy 0.482622 Eh
Thermal correction to Gibbs Free Energy 0.396163 Eh
Sum of electronic and zero-point Energies -961.322143 Eh
Sum of electronic and thermal Energies -961.295641 Eh
Sum of electronic and thermal Enthalpies -961.294697 Eh
Sum of electronic and thermal Free Energies -961.381156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.5163 0.0005 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2932 -122.5894 -132.2380 -0.0008 21.8112 -0.0018

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