GENERAL INFO

Title: 000294560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.22172500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3317 -0.6983 -1.2598 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1307 -139.4409 -122.7200 18.9178 -3.1317 1.1815

JOB |

Energies

Energy Value Units
SCF Done: -1033.22168308 Eh
Zero-point correction 0.381592 Eh
Thermal correction to Energy 0.405350 Eh
Thermal correction to Enthalpy 0.406294 Eh
Thermal correction to Gibbs Free Energy 0.326988 Eh
Sum of electronic and zero-point Energies -1032.840091 Eh
Sum of electronic and thermal Energies -1032.816333 Eh
Sum of electronic and thermal Enthalpies -1032.815389 Eh
Sum of electronic and thermal Free Energies -1032.894696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3347 0.5860 -1.3146 1.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3513 -138.2668 -122.9182 19.6088 1.8914 0.5850

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