GENERAL INFO

Title: 000278420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.758946589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9488 2.0317 -0.6358 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8179 -78.3059 -89.2295 1.0876 1.9737 -3.9738

JOB |

Energies

Energy Value Units
SCF Done: -576.758927155 Eh
Zero-point correction 0.274156 Eh
Thermal correction to Energy 0.289089 Eh
Thermal correction to Enthalpy 0.290033 Eh
Thermal correction to Gibbs Free Energy 0.231423 Eh
Sum of electronic and zero-point Energies -576.484771 Eh
Sum of electronic and thermal Energies -576.469838 Eh
Sum of electronic and thermal Enthalpies -576.468894 Eh
Sum of electronic and thermal Free Energies -576.527505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9233 2.1017 0.4626 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6451 -77.9268 -89.5149 -0.6572 2.5168 3.2229

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