GENERAL INFO

Title: 000109385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 4 O 2
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: -956.522351481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 -1.9527 -1.3056 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9844 -123.6963 -122.3395 0.7617 4.4091 -0.0675

JOB |

Energies

Energy Value Units
SCF Done: -956.522377193 Eh
Zero-point correction 0.424229 Eh
Thermal correction to Energy 0.448598 Eh
Thermal correction to Enthalpy 0.449542 Eh
Thermal correction to Gibbs Free Energy 0.364797 Eh
Sum of electronic and zero-point Energies -956.098148 Eh
Sum of electronic and thermal Energies -956.073779 Eh
Sum of electronic and thermal Enthalpies -956.072835 Eh
Sum of electronic and thermal Free Energies -956.157580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0045 1.9938 1.3515 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6080 -123.3886 -122.5346 0.1415 -4.3200 0.1264

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