GENERAL INFO

Title: 000033380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21887
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: -743.870297356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 3.0788 -0.0840 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7859 -105.0995 -105.2412 -0.1130 0.1617 0.3642

JOB |

Energies

Energy Value Units
SCF Done: -743.870296032 Eh
Zero-point correction 0.345786 Eh
Thermal correction to Energy 0.363577 Eh
Thermal correction to Enthalpy 0.364521 Eh
Thermal correction to Gibbs Free Energy 0.298389 Eh
Sum of electronic and zero-point Energies -743.524510 Eh
Sum of electronic and thermal Energies -743.506719 Eh
Sum of electronic and thermal Enthalpies -743.505775 Eh
Sum of electronic and thermal Free Energies -743.571907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -3.0790 0.0800 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7848 -106.0791 -105.2398 0.0028 -0.1471 0.3661

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