GENERAL INFO

Title: 000086888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -441.750960225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 1.4017 2.9646 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3173 -65.3712 -65.0319 2.5557 2.2922 -6.0610

JOB |

Energies

Energy Value Units
SCF Done: -441.750883125 Eh
Zero-point correction 0.262996 Eh
Thermal correction to Energy 0.277133 Eh
Thermal correction to Enthalpy 0.278077 Eh
Thermal correction to Gibbs Free Energy 0.220020 Eh
Sum of electronic and zero-point Energies -441.487887 Eh
Sum of electronic and thermal Energies -441.473750 Eh
Sum of electronic and thermal Enthalpies -441.472806 Eh
Sum of electronic and thermal Free Energies -441.530863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3299 1.0832 3.0942 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3145 -64.1504 -66.5838 2.2941 2.5141 -6.1074

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