GENERAL INFO

Title: 000009494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 3
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: -440.590604895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5889 0.2891 -0.3280 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8235 -56.4466 -65.8909 -6.1503 -0.3700 1.4045

JOB |

Energies

Energy Value Units
SCF Done: -440.590599063 Eh
Zero-point correction 0.240168 Eh
Thermal correction to Energy 0.253359 Eh
Thermal correction to Enthalpy 0.254303 Eh
Thermal correction to Gibbs Free Energy 0.200370 Eh
Sum of electronic and zero-point Energies -440.350431 Eh
Sum of electronic and thermal Energies -440.337240 Eh
Sum of electronic and thermal Enthalpies -440.336296 Eh
Sum of electronic and thermal Free Energies -440.390229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -0.1961 -0.3146 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2971 -56.1102 -65.9787 -6.1355 0.0583 -1.1392

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