GENERAL INFO

Title: 000142628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76237
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: -501.809585569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 -0.5323 0.1754 0.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5769 -73.7876 -77.9611 -0.5527 -0.5921 -1.3408

JOB |

Energies

Energy Value Units
SCF Done: -501.809544280 Eh
Zero-point correction 0.287159 Eh
Thermal correction to Energy 0.299593 Eh
Thermal correction to Enthalpy 0.300537 Eh
Thermal correction to Gibbs Free Energy 0.250312 Eh
Sum of electronic and zero-point Energies -501.522385 Eh
Sum of electronic and thermal Energies -501.509952 Eh
Sum of electronic and thermal Enthalpies -501.509007 Eh
Sum of electronic and thermal Free Energies -501.559233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7290 -0.5847 0.1175 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5106 -73.5404 -78.2155 -0.4128 -0.7265 -0.7660

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