GENERAL INFO

Title: 000033416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -743.878537266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7239 0.6706 -0.0037 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5095 -92.1912 -106.5365 2.1758 -0.0309 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -743.878517886 Eh
Zero-point correction 0.345313 Eh
Thermal correction to Energy 0.365369 Eh
Thermal correction to Enthalpy 0.366314 Eh
Thermal correction to Gibbs Free Energy 0.295449 Eh
Sum of electronic and zero-point Energies -743.533205 Eh
Sum of electronic and thermal Energies -743.513148 Eh
Sum of electronic and thermal Enthalpies -743.512204 Eh
Sum of electronic and thermal Free Energies -743.583069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6690 0.8642 0.0078 2.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4587 -92.5997 -106.5248 -2.7975 -0.1320 0.4398

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