GENERAL INFO

Title: 000065905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 5 O 3
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: -1084.61071598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 1.6817 1.8328 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8114 -128.0608 -127.3594 6.1916 -2.0863 1.2740

JOB |

Energies

Energy Value Units
SCF Done: -1084.61077188 Eh
Zero-point correction 0.397451 Eh
Thermal correction to Energy 0.422531 Eh
Thermal correction to Enthalpy 0.423475 Eh
Thermal correction to Gibbs Free Energy 0.337929 Eh
Sum of electronic and zero-point Energies -1084.213321 Eh
Sum of electronic and thermal Energies -1084.188241 Eh
Sum of electronic and thermal Enthalpies -1084.187297 Eh
Sum of electronic and thermal Free Energies -1084.272843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6414 2.1091 -2.7736 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0196 -129.3938 -127.4779 7.1123 -3.5168 1.9433

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