GENERAL INFO

Title: 000132489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1104.58831169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9107 -1.8311 1.2538 4.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3854 -130.6932 -128.7162 17.9604 -12.9311 6.8317

JOB |

Energies

Energy Value Units
SCF Done: -1104.58828009 Eh
Zero-point correction 0.390948 Eh
Thermal correction to Energy 0.413791 Eh
Thermal correction to Enthalpy 0.414735 Eh
Thermal correction to Gibbs Free Energy 0.336582 Eh
Sum of electronic and zero-point Energies -1104.197332 Eh
Sum of electronic and thermal Energies -1104.174489 Eh
Sum of electronic and thermal Enthalpies -1104.173545 Eh
Sum of electronic and thermal Free Energies -1104.251699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1215 -1.3107 -1.2326 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4687 -127.0961 -128.7634 -6.6714 -15.3134 -4.8752

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