GENERAL INFO

Title: 000077924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -577.985719061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.1369 -0.0052 0.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7807 -79.3297 -93.1578 -0.0082 -0.3858 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -577.985718976 Eh
Zero-point correction 0.296571 Eh
Thermal correction to Energy 0.312710 Eh
Thermal correction to Enthalpy 0.313655 Eh
Thermal correction to Gibbs Free Energy 0.253224 Eh
Sum of electronic and zero-point Energies -577.689148 Eh
Sum of electronic and thermal Energies -577.673009 Eh
Sum of electronic and thermal Enthalpies -577.672064 Eh
Sum of electronic and thermal Free Energies -577.732495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.1369 0.0052 0.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7804 -79.3075 -93.1580 -0.0041 0.3788 0.0070

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