GENERAL INFO

Title: 000110236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -613.561672060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 0.4269 2.0025 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7516 -89.2484 -89.3538 12.4936 -8.1558 2.0992

JOB |

Energies

Energy Value Units
SCF Done: -613.561679551 Eh
Zero-point correction 0.340777 Eh
Thermal correction to Energy 0.359712 Eh
Thermal correction to Enthalpy 0.360656 Eh
Thermal correction to Gibbs Free Energy 0.290720 Eh
Sum of electronic and zero-point Energies -613.220903 Eh
Sum of electronic and thermal Energies -613.201967 Eh
Sum of electronic and thermal Enthalpies -613.201023 Eh
Sum of electronic and thermal Free Energies -613.270960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 0.2492 -2.0326 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5799 -89.7295 -89.1614 -13.0616 -6.9347 -2.1428

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