GENERAL INFO

Title: 000226282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146792
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: -959.511271407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 0.0123 0.9803 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7093 -131.6669 -128.0566 -10.1633 0.2006 -0.0497

JOB |

Energies

Energy Value Units
SCF Done: -959.511159151 Eh
Zero-point correction 0.415450 Eh
Thermal correction to Energy 0.439389 Eh
Thermal correction to Enthalpy 0.440333 Eh
Thermal correction to Gibbs Free Energy 0.359072 Eh
Sum of electronic and zero-point Energies -959.095709 Eh
Sum of electronic and thermal Energies -959.071770 Eh
Sum of electronic and thermal Enthalpies -959.070826 Eh
Sum of electronic and thermal Free Energies -959.152087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9804 0.0101 -0.0009 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4517 -118.0227 -129.3533 0.1136 0.1237 11.6138

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