GENERAL INFO

Title: 8__h_meimidazolol_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN2O
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: -366.874611033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1833 4.4585 -6.5352 19.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5475 -51.2621 -66.0936 16.7142 -25.3645 6.8437

JOB |

Energies

Energy Value Units
SCF Done: -366.874611033 Eh
Zero-point correction 0.122477 Eh
Thermal correction to Energy 0.130887 Eh
Thermal correction to Enthalpy 0.131831 Eh
Thermal correction to Gibbs Free Energy 0.089714 Eh
Sum of electronic and zero-point Energies -366.752134 Eh
Sum of electronic and thermal Energies -366.743724 Eh
Sum of electronic and thermal Enthalpies -366.742780 Eh
Sum of electronic and thermal Free Energies -366.784897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1833 4.4585 -6.5352 19.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5475 -51.2621 -66.0936 16.7142 -25.3645 6.8437

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