GENERAL INFO

Title: 000056410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -496.256979002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3865 -0.3747 0.5160 5.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2878 -53.5841 -64.2166 1.2819 0.7846 2.3789

JOB |

Energies

Energy Value Units
SCF Done: -496.256969057 Eh
Zero-point correction 0.271587 Eh
Thermal correction to Energy 0.285850 Eh
Thermal correction to Enthalpy 0.286795 Eh
Thermal correction to Gibbs Free Energy 0.230419 Eh
Sum of electronic and zero-point Energies -495.985382 Eh
Sum of electronic and thermal Energies -495.971119 Eh
Sum of electronic and thermal Enthalpies -495.970174 Eh
Sum of electronic and thermal Free Energies -496.026550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9424 0.4376 -0.4802 4.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3021 -53.1078 -64.6328 -1.8328 -1.3529 0.9411

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