GENERAL INFO

Title: 000056217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.822712254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 1.5796 -0.4427 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2655 -71.6869 -76.3239 -5.6889 0.8171 -1.1237

JOB |

Energies

Energy Value Units
SCF Done: -501.822682120 Eh
Zero-point correction 0.289496 Eh
Thermal correction to Energy 0.302115 Eh
Thermal correction to Enthalpy 0.303059 Eh
Thermal correction to Gibbs Free Energy 0.250228 Eh
Sum of electronic and zero-point Energies -501.533186 Eh
Sum of electronic and thermal Energies -501.520567 Eh
Sum of electronic and thermal Enthalpies -501.519623 Eh
Sum of electronic and thermal Free Energies -501.572454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -1.5764 -0.5265 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8512 -72.0608 -76.2650 -5.6766 -1.1198 1.2009

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