GENERAL INFO

Title: 000143730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77728
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: -501.803866393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 0.0892 -0.1627 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3189 -73.0102 -78.1358 0.1181 1.6698 -0.6551

JOB |

Energies

Energy Value Units
SCF Done: -501.803881379 Eh
Zero-point correction 0.291061 Eh
Thermal correction to Energy 0.302889 Eh
Thermal correction to Enthalpy 0.303834 Eh
Thermal correction to Gibbs Free Energy 0.253219 Eh
Sum of electronic and zero-point Energies -501.512820 Eh
Sum of electronic and thermal Energies -501.500992 Eh
Sum of electronic and thermal Enthalpies -501.500048 Eh
Sum of electronic and thermal Free Energies -501.550662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2163 -0.0948 -0.1552 0.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2315 -72.9813 -78.2475 0.0488 -1.4922 0.5416

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