GENERAL INFO

Title: 000099825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 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: -1142.38408158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5658 -1.8979 -1.3049 9.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7681 -154.2426 -147.4494 -5.1315 -2.7042 7.5316

JOB |

Energies

Energy Value Units
SCF Done: -1142.38408502 Eh
Zero-point correction 0.388268 Eh
Thermal correction to Energy 0.413271 Eh
Thermal correction to Enthalpy 0.414215 Eh
Thermal correction to Gibbs Free Energy 0.329831 Eh
Sum of electronic and zero-point Energies -1141.995817 Eh
Sum of electronic and thermal Energies -1141.970814 Eh
Sum of electronic and thermal Enthalpies -1141.969870 Eh
Sum of electronic and thermal Free Energies -1142.054254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5205 1.5375 1.9500 9.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4233 -157.7932 -144.3827 5.1799 5.5891 4.4987

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