GENERAL INFO

Title: 000078607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52975
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: -501.846194213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3477 0.0088 1.6083 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0306 -72.6571 -78.7114 -0.0739 2.8507 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -501.846195864 Eh
Zero-point correction 0.291678 Eh
Thermal correction to Energy 0.302382 Eh
Thermal correction to Enthalpy 0.303326 Eh
Thermal correction to Gibbs Free Energy 0.255925 Eh
Sum of electronic and zero-point Energies -501.554518 Eh
Sum of electronic and thermal Energies -501.543814 Eh
Sum of electronic and thermal Enthalpies -501.542870 Eh
Sum of electronic and thermal Free Energies -501.590271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3565 -0.0097 1.6063 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9991 -72.6572 -78.8213 -0.0704 -2.7943 -0.0238

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