GENERAL INFO

Title: 000177789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -633.227755554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0013 0.0056 0.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3838 -75.3850 -99.0919 0.0031 -0.0114 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -633.227741495 Eh
Zero-point correction 0.312229 Eh
Thermal correction to Energy 0.330477 Eh
Thermal correction to Enthalpy 0.331421 Eh
Thermal correction to Gibbs Free Energy 0.265441 Eh
Sum of electronic and zero-point Energies -632.915512 Eh
Sum of electronic and thermal Energies -632.897265 Eh
Sum of electronic and thermal Enthalpies -632.896321 Eh
Sum of electronic and thermal Free Energies -632.962300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0030 0.0056 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3815 -75.3874 -99.0917 0.0017 0.0121 -0.0023

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