GENERAL INFO

Title: 000056609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.764449303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2971 0.1691 -0.2709 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6927 -65.4899 -74.5386 1.5262 -0.2334 3.9233

JOB |

Energies

Energy Value Units
SCF Done: -574.764465741 Eh
Zero-point correction 0.328325 Eh
Thermal correction to Energy 0.345046 Eh
Thermal correction to Enthalpy 0.345991 Eh
Thermal correction to Gibbs Free Energy 0.284054 Eh
Sum of electronic and zero-point Energies -574.436141 Eh
Sum of electronic and thermal Energies -574.419419 Eh
Sum of electronic and thermal Enthalpies -574.418475 Eh
Sum of electronic and thermal Free Energies -574.480411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8497 0.2146 -0.3022 2.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2564 -65.2593 -74.7700 0.6967 -1.3146 3.5716

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