GENERAL INFO

Title: 000110396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 20 N 4
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: -497.018824364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3875 0.2564 -0.0357 0.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1839 -72.2964 -69.3290 5.1811 14.0205 -0.4037

JOB |

Energies

Energy Value Units
SCF Done: -497.018824918 Eh
Zero-point correction 0.279990 Eh
Thermal correction to Energy 0.295227 Eh
Thermal correction to Enthalpy 0.296171 Eh
Thermal correction to Gibbs Free Energy 0.236052 Eh
Sum of electronic and zero-point Energies -496.738835 Eh
Sum of electronic and thermal Energies -496.723598 Eh
Sum of electronic and thermal Enthalpies -496.722654 Eh
Sum of electronic and thermal Free Energies -496.782773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 0.2553 -0.0384 0.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7051 -72.3208 -69.7806 4.9366 13.9190 -0.5766

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