GENERAL INFO

Title: 8__h_meimidazolol_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477881
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H9BN2O
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
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: -367.376455569 Eh

Energy Value Units
HF -367.3764556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4270 8.6805 -5.3315 12.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6889 -70.3602 -51.5440 -28.5605 17.1582 4.1189

JOB |

Energies

Energy Value Units
SCF Done: -367.376456514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4262 8.6873 -5.3145 12.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6791 -70.3318 -51.5986 -28.5935 17.1127 4.1163

JOB |

Energies

Energy Value Units
SCF Done: -367.376572261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4294 8.6884 -5.3360 12.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6989 -70.3763 -51.5445 -28.5776 17.1672 4.1226

JOB |

Energies

Energy Value Units
SCF Done: -367.376572261 Eh
Zero-point correction 0.136145 Eh
Thermal correction to Energy 0.145140 Eh
Thermal correction to Enthalpy 0.146084 Eh
Thermal correction to Gibbs Free Energy 0.102410 Eh
Sum of electronic and zero-point Energies -367.240428 Eh
Sum of electronic and thermal Energies -367.231432 Eh
Sum of electronic and thermal Enthalpies -367.230488 Eh
Sum of electronic and thermal Free Energies -367.274162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4294 8.6884 -5.3360 12.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6989 -70.3763 -51.5445 -28.5776 17.1672 4.1226

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