GENERAL INFO

Title: 000033428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21841
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: -743.869309848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1643 1.1788 -1.0493 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3243 -91.8930 -104.8826 5.6430 4.5607 -0.9652

JOB |

Energies

Energy Value Units
SCF Done: -743.869348645 Eh
Zero-point correction 0.346690 Eh
Thermal correction to Energy 0.365796 Eh
Thermal correction to Enthalpy 0.366741 Eh
Thermal correction to Gibbs Free Energy 0.296661 Eh
Sum of electronic and zero-point Energies -743.522659 Eh
Sum of electronic and thermal Energies -743.503552 Eh
Sum of electronic and thermal Enthalpies -743.502608 Eh
Sum of electronic and thermal Free Energies -743.572688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2197 1.0687 -1.1033 1.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1254 -91.8504 -105.0030 -5.8228 -3.2199 -2.8196

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