GENERAL INFO

Title: 000096199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -402.516085536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5285 0.9081 -2.6372 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0594 -60.3998 -58.0717 0.2993 -1.5579 3.1389

JOB |

Energies

Energy Value Units
SCF Done: -402.516083178 Eh
Zero-point correction 0.234851 Eh
Thermal correction to Energy 0.247249 Eh
Thermal correction to Enthalpy 0.248194 Eh
Thermal correction to Gibbs Free Energy 0.196480 Eh
Sum of electronic and zero-point Energies -402.281232 Eh
Sum of electronic and thermal Energies -402.268834 Eh
Sum of electronic and thermal Enthalpies -402.267890 Eh
Sum of electronic and thermal Free Energies -402.319603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 0.8020 -2.6709 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0649 -60.1778 -58.6437 0.3063 -1.6244 3.3080

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