GENERAL INFO

Title: 000152401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98773
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: -614.786388800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 -1.7279 -1.1672 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7509 -85.8065 -90.3302 1.7097 -6.0551 1.2223

JOB |

Energies

Energy Value Units
SCF Done: -614.786356939 Eh
Zero-point correction 0.363171 Eh
Thermal correction to Energy 0.381899 Eh
Thermal correction to Enthalpy 0.382844 Eh
Thermal correction to Gibbs Free Energy 0.314288 Eh
Sum of electronic and zero-point Energies -614.423186 Eh
Sum of electronic and thermal Energies -614.404458 Eh
Sum of electronic and thermal Enthalpies -614.403513 Eh
Sum of electronic and thermal Free Energies -614.472069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 -1.7265 1.1422 2.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1721 -85.5570 -90.2072 -1.6682 -6.1571 -0.7377

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