GENERAL INFO

Title: 000192346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 4 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: -954.481779662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 0.5800 -2.2060 2.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2062 -106.4954 -124.2388 3.2796 -15.9410 4.8304

JOB |

Energies

Energy Value Units
SCF Done: -954.481758474 Eh
Zero-point correction 0.394861 Eh
Thermal correction to Energy 0.418181 Eh
Thermal correction to Enthalpy 0.419125 Eh
Thermal correction to Gibbs Free Energy 0.340772 Eh
Sum of electronic and zero-point Energies -954.086898 Eh
Sum of electronic and thermal Energies -954.063578 Eh
Sum of electronic and thermal Enthalpies -954.062634 Eh
Sum of electronic and thermal Free Energies -954.140987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1519 0.7943 -2.1354 2.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6623 -109.3264 -121.0287 8.0166 -14.3057 8.0183

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