GENERAL INFO

Title: 000138171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70401
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: -577.952610148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4061 0.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2890 -86.1964 -84.8572 0.0362 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -577.952575184 Eh
Zero-point correction 0.300745 Eh
Thermal correction to Energy 0.314283 Eh
Thermal correction to Enthalpy 0.315227 Eh
Thermal correction to Gibbs Free Energy 0.259438 Eh
Sum of electronic and zero-point Energies -577.651830 Eh
Sum of electronic and thermal Energies -577.638292 Eh
Sum of electronic and thermal Enthalpies -577.637348 Eh
Sum of electronic and thermal Free Energies -577.693137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4062 0.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2978 -86.1888 -84.8032 0.3291 -0.0001 0.0000

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