GENERAL INFO

Title: 000066927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 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: -614.743348174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.1444 -0.0032 0.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0373 -82.4183 -89.9664 0.1208 7.7999 -0.1099

JOB |

Energies

Energy Value Units
SCF Done: -614.743345096 Eh
Zero-point correction 0.361775 Eh
Thermal correction to Energy 0.380939 Eh
Thermal correction to Enthalpy 0.381883 Eh
Thermal correction to Gibbs Free Energy 0.311660 Eh
Sum of electronic and zero-point Energies -614.381571 Eh
Sum of electronic and thermal Energies -614.362406 Eh
Sum of electronic and thermal Enthalpies -614.361462 Eh
Sum of electronic and thermal Free Energies -614.431685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 -0.1442 -0.0016 0.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4418 -82.4293 -88.5636 0.0171 -6.7930 -0.0027

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