GENERAL INFO

Title: 9__tbu_nmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478044
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H25BN2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -606.623528317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0958 3.5279 -1.5882 7.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7632 -107.5750 -105.4398 -11.6249 4.9938 -0.1450

JOB |

Energies

Energy Value Units
SCF Done: -606.623528317 Eh
Zero-point correction 0.354584 Eh
Thermal correction to Energy 0.372149 Eh
Thermal correction to Enthalpy 0.373093 Eh
Thermal correction to Gibbs Free Energy 0.310765 Eh
Sum of electronic and zero-point Energies -606.268944 Eh
Sum of electronic and thermal Energies -606.251380 Eh
Sum of electronic and thermal Enthalpies -606.250435 Eh
Sum of electronic and thermal Free Energies -606.312763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0958 3.5279 -1.5882 7.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7632 -107.5750 -105.4398 -11.6249 4.9938 -0.1450

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