GENERAL INFO

Title: 000083132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51987
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: -504.235393301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0013 0.0009 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8254 -79.1893 -77.9314 -4.2813 -8.4013 -3.5900

JOB |

Energies

Energy Value Units
SCF Done: -504.235347763 Eh
Zero-point correction 0.330251 Eh
Thermal correction to Energy 0.346958 Eh
Thermal correction to Enthalpy 0.347902 Eh
Thermal correction to Gibbs Free Energy 0.283796 Eh
Sum of electronic and zero-point Energies -503.905096 Eh
Sum of electronic and thermal Energies -503.888390 Eh
Sum of electronic and thermal Enthalpies -503.887446 Eh
Sum of electronic and thermal Free Energies -503.951552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0014 -0.0008 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7327 -78.8368 -78.3772 3.8185 8.5951 -3.6769

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