GENERAL INFO

Title: 000003518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -612.411082023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 -2.0335 -0.1572 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0811 -83.2034 -89.5390 -8.1763 -5.0380 0.4022

JOB |

Energies

Energy Value Units
SCF Done: -612.411086867 Eh
Zero-point correction 0.321980 Eh
Thermal correction to Energy 0.337622 Eh
Thermal correction to Enthalpy 0.338566 Eh
Thermal correction to Gibbs Free Energy 0.278623 Eh
Sum of electronic and zero-point Energies -612.089107 Eh
Sum of electronic and thermal Energies -612.073465 Eh
Sum of electronic and thermal Enthalpies -612.072520 Eh
Sum of electronic and thermal Free Energies -612.132464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8251 2.0202 -0.0915 2.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7793 -83.4693 -89.7092 -8.0922 4.5699 -0.1148

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