GENERAL INFO

Title: 000033422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 5
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: -783.119459905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -1.8567 0.6342 1.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5308 -105.0739 -112.2698 -0.0503 -0.0181 -1.9425

JOB |

Energies

Energy Value Units
SCF Done: -783.119452295 Eh
Zero-point correction 0.373931 Eh
Thermal correction to Energy 0.393695 Eh
Thermal correction to Enthalpy 0.394639 Eh
Thermal correction to Gibbs Free Energy 0.324508 Eh
Sum of electronic and zero-point Energies -782.745521 Eh
Sum of electronic and thermal Energies -782.725757 Eh
Sum of electronic and thermal Enthalpies -782.724813 Eh
Sum of electronic and thermal Free Energies -782.794944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -1.8492 -0.6560 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5309 -105.0605 -112.2568 -0.0312 0.0603 1.9899

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