GENERAL INFO

Title: 000110030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -742.543345381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3300 -1.8881 -2.6348 3.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0627 -102.3487 -102.0371 1.9149 8.5131 -3.4517

JOB |

Energies

Energy Value Units
SCF Done: -742.543351857 Eh
Zero-point correction 0.323814 Eh
Thermal correction to Energy 0.342686 Eh
Thermal correction to Enthalpy 0.343631 Eh
Thermal correction to Gibbs Free Energy 0.273169 Eh
Sum of electronic and zero-point Energies -742.219538 Eh
Sum of electronic and thermal Energies -742.200665 Eh
Sum of electronic and thermal Enthalpies -742.199721 Eh
Sum of electronic and thermal Free Energies -742.270183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3300 1.8979 2.6278 3.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1519 -102.8914 -101.8571 -3.1892 -7.5063 -3.8326

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