GENERAL INFO

Title: 11__h_nmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477663
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN2
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: -291.379180805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9257 7.5112 -1.8274 13.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4890 -15.7482 -29.8679 10.5780 -3.6344 0.5488

JOB |

Energies

Energy Value Units
SCF Done: -291.379180805 Eh
Zero-point correction 0.125247 Eh
Thermal correction to Energy 0.132014 Eh
Thermal correction to Enthalpy 0.132959 Eh
Thermal correction to Gibbs Free Energy 0.094909 Eh
Sum of electronic and zero-point Energies -291.253934 Eh
Sum of electronic and thermal Energies -291.247166 Eh
Sum of electronic and thermal Enthalpies -291.246222 Eh
Sum of electronic and thermal Free Energies -291.284272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9257 7.5112 -1.8274 13.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4890 -15.7482 -29.8679 10.5780 -3.6344 0.5488

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