GENERAL INFO

Title: 000212641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2
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: -501.825510640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1175 -0.0133 -1.3834 1.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3823 -74.2616 -75.3826 2.3322 -4.7017 -0.6095

JOB |

Energies

Energy Value Units
SCF Done: -501.825419238 Eh
Zero-point correction 0.288049 Eh
Thermal correction to Energy 0.300967 Eh
Thermal correction to Enthalpy 0.301911 Eh
Thermal correction to Gibbs Free Energy 0.250811 Eh
Sum of electronic and zero-point Energies -501.537370 Eh
Sum of electronic and thermal Energies -501.524452 Eh
Sum of electronic and thermal Enthalpies -501.523508 Eh
Sum of electronic and thermal Free Energies -501.574608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1269 0.1891 1.3625 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6128 -74.2098 -75.1320 -1.4551 4.6927 -1.0747

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