GENERAL INFO

Title: 10__h_dimethylimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477654
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: -330.706638114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5080 7.4685 -3.3128 13.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1156 -23.0124 -32.7200 10.3008 -6.2446 -1.3005

JOB |

Energies

Energy Value Units
SCF Done: -330.706638114 Eh
Zero-point correction 0.153432 Eh
Thermal correction to Energy 0.161621 Eh
Thermal correction to Enthalpy 0.162565 Eh
Thermal correction to Gibbs Free Energy 0.121437 Eh
Sum of electronic and zero-point Energies -330.553206 Eh
Sum of electronic and thermal Energies -330.545017 Eh
Sum of electronic and thermal Enthalpies -330.544073 Eh
Sum of electronic and thermal Free Energies -330.585201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5080 7.4685 -3.3128 13.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1156 -23.0124 -32.7200 10.3008 -6.2446 -1.3005

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