GENERAL INFO

Title: 000212337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O4
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: -957.083037645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 5.9162 -4.5604 7.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3634 -129.6172 -121.2001 2.5191 -0.9701 9.7750

JOB |

Energies

Energy Value Units
SCF Done: -957.082929939 Eh
Zero-point correction 0.371732 Eh
Thermal correction to Energy 0.392750 Eh
Thermal correction to Enthalpy 0.393695 Eh
Thermal correction to Gibbs Free Energy 0.320228 Eh
Sum of electronic and zero-point Energies -956.711198 Eh
Sum of electronic and thermal Energies -956.690180 Eh
Sum of electronic and thermal Enthalpies -956.689235 Eh
Sum of electronic and thermal Free Energies -956.762702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 5.5402 5.0455 7.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7251 -129.1747 -122.5806 -2.9625 -1.4738 -10.7536

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