GENERAL INFO

Title: 000122974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -503.037237782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 -0.7801 -1.7261 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3763 -76.8695 -77.6448 -1.5619 1.5444 2.2047

JOB |

Energies

Energy Value Units
SCF Done: -503.037233957 Eh
Zero-point correction 0.303803 Eh
Thermal correction to Energy 0.320178 Eh
Thermal correction to Enthalpy 0.321122 Eh
Thermal correction to Gibbs Free Energy 0.260343 Eh
Sum of electronic and zero-point Energies -502.733431 Eh
Sum of electronic and thermal Energies -502.717056 Eh
Sum of electronic and thermal Enthalpies -502.716112 Eh
Sum of electronic and thermal Free Energies -502.776891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 0.9395 -1.6423 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3882 -76.4089 -78.1257 -1.4292 -1.6762 -2.0766

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