GENERAL INFO

Title: 000000368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -481.012099942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.6143 0.9091 2.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5620 -70.8448 -67.0300 -0.0002 -0.0193 1.8326

JOB |

Energies

Energy Value Units
SCF Done: -481.012089521 Eh
Zero-point correction 0.291756 Eh
Thermal correction to Energy 0.307149 Eh
Thermal correction to Enthalpy 0.308093 Eh
Thermal correction to Gibbs Free Energy 0.247838 Eh
Sum of electronic and zero-point Energies -480.720334 Eh
Sum of electronic and thermal Energies -480.704941 Eh
Sum of electronic and thermal Enthalpies -480.703996 Eh
Sum of electronic and thermal Free Energies -480.764251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.5931 -0.9679 2.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5621 -70.9429 -67.1376 -0.0002 -0.0126 -1.9818

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