GENERAL INFO

Title: 000200337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120217
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: -501.829413963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0030 0.0039 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5514 -75.2993 -76.5926 -1.1808 -0.2597 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -501.829498860 Eh
Zero-point correction 0.283011 Eh
Thermal correction to Energy 0.298781 Eh
Thermal correction to Enthalpy 0.299725 Eh
Thermal correction to Gibbs Free Energy 0.238487 Eh
Sum of electronic and zero-point Energies -501.546488 Eh
Sum of electronic and thermal Energies -501.530718 Eh
Sum of electronic and thermal Enthalpies -501.529774 Eh
Sum of electronic and thermal Free Energies -501.591011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0028 0.0041 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4637 -75.3579 -76.6203 -0.7207 0.3576 0.2680

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