GENERAL INFO

Title: 000200867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4
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: -687.339277275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6220 -2.8006 2.6913 6.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1933 -92.8924 -97.2318 -10.0344 12.7590 -5.5678

JOB |

Energies

Energy Value Units
SCF Done: -687.339296317 Eh
Zero-point correction 0.312118 Eh
Thermal correction to Energy 0.326901 Eh
Thermal correction to Enthalpy 0.327845 Eh
Thermal correction to Gibbs Free Energy 0.269811 Eh
Sum of electronic and zero-point Energies -687.027178 Eh
Sum of electronic and thermal Energies -687.012395 Eh
Sum of electronic and thermal Enthalpies -687.011451 Eh
Sum of electronic and thermal Free Energies -687.069485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7025 3.5274 1.3768 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0228 -89.0467 -99.9935 15.7752 3.3986 2.3025

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