GENERAL INFO

Title: 16__h_meimidazolamine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477657
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H9BN3
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: -346.753248522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6576 7.6679 -4.7248 13.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3708 -21.8642 -28.1020 8.8331 -7.8327 -1.8265

JOB |

Energies

Energy Value Units
SCF Done: -346.753248522 Eh
Zero-point correction 0.141713 Eh
Thermal correction to Energy 0.150068 Eh
Thermal correction to Enthalpy 0.151012 Eh
Thermal correction to Gibbs Free Energy 0.109693 Eh
Sum of electronic and zero-point Energies -346.611536 Eh
Sum of electronic and thermal Energies -346.603180 Eh
Sum of electronic and thermal Enthalpies -346.602236 Eh
Sum of electronic and thermal Free Energies -346.643556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6576 7.6679 -4.7248 13.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3708 -21.8642 -28.1020 8.8331 -7.8327 -1.8265

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