GENERAL INFO

Title: 10__h_dimethylimidazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477764
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H10BN2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -330.959280866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8225 6.0019 -6.7860 20.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1183 -50.8845 -67.3850 16.7840 -25.8394 3.9202

JOB |

Energies

Energy Value Units
SCF Done: -330.959280866 Eh
Zero-point correction 0.145247 Eh
Thermal correction to Energy 0.154168 Eh
Thermal correction to Enthalpy 0.155112 Eh
Thermal correction to Gibbs Free Energy 0.111816 Eh
Sum of electronic and zero-point Energies -330.814034 Eh
Sum of electronic and thermal Energies -330.805113 Eh
Sum of electronic and thermal Enthalpies -330.804169 Eh
Sum of electronic and thermal Free Energies -330.847464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8225 6.0019 -6.7860 20.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1183 -50.8845 -67.3850 16.7840 -25.8394 3.9202

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