GENERAL INFO

Title: 000001317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 2
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: -504.244449498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0043 2.0699 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6313 -79.9417 -77.7058 9.9984 -0.0322 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -504.244449667 Eh
Zero-point correction 0.331184 Eh
Thermal correction to Energy 0.347973 Eh
Thermal correction to Enthalpy 0.348917 Eh
Thermal correction to Gibbs Free Energy 0.285241 Eh
Sum of electronic and zero-point Energies -503.913266 Eh
Sum of electronic and thermal Energies -503.896477 Eh
Sum of electronic and thermal Enthalpies -503.895532 Eh
Sum of electronic and thermal Free Energies -503.959209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0008 2.0699 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5583 -80.0148 -77.8176 9.9603 0.0144 0.0003

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