GENERAL INFO

Title: 000004826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -779.460878062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9477 -0.5238 0.1347 4.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9331 -127.5766 -111.8627 5.9830 1.6249 -1.3085

JOB |

Energies

Energy Value Units
SCF Done: -779.460872992 Eh
Zero-point correction 0.304700 Eh
Thermal correction to Energy 0.323980 Eh
Thermal correction to Enthalpy 0.324924 Eh
Thermal correction to Gibbs Free Energy 0.255934 Eh
Sum of electronic and zero-point Energies -779.156173 Eh
Sum of electronic and thermal Energies -779.136893 Eh
Sum of electronic and thermal Enthalpies -779.135949 Eh
Sum of electronic and thermal Free Energies -779.204939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8882 0.8959 0.2691 4.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0712 -128.2680 -111.8475 4.5816 -1.3466 1.5100

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