GENERAL INFO

Title: 000149216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 6 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: -1254.25242029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 1.5356 0.0889 1.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8868 -176.5841 -155.6532 -0.0972 -7.7528 -0.5490

JOB |

Energies

Energy Value Units
SCF Done: -1254.25232893 Eh
Zero-point correction 0.450996 Eh
Thermal correction to Energy 0.477071 Eh
Thermal correction to Enthalpy 0.478015 Eh
Thermal correction to Gibbs Free Energy 0.392212 Eh
Sum of electronic and zero-point Energies -1253.801333 Eh
Sum of electronic and thermal Energies -1253.775258 Eh
Sum of electronic and thermal Enthalpies -1253.774314 Eh
Sum of electronic and thermal Free Energies -1253.860117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -1.5378 0.0319 1.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8073 -176.8333 -155.7208 -0.2394 7.4736 -0.2265

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