GENERAL INFO

Title: 26__tbu_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477595
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H22BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -621.478050243 Eh

Energy Value Units
HF -621.4780502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5473 2.5571 2.5782 5.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8604 -85.0553 -97.3507 -0.8879 10.5439 2.1822

JOB |

Energies

Energy Value Units
SCF Done: -621.343824544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0397 4.3606 2.4656 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5241 -77.2806 -96.0770 10.1693 7.4019 2.1978

JOB |

Energies

Energy Value Units
SCF Done: -621.343824544 Eh
Zero-point correction 0.329500 Eh
Thermal correction to Energy 0.346989 Eh
Thermal correction to Enthalpy 0.347933 Eh
Thermal correction to Gibbs Free Energy 0.285144 Eh
Sum of electronic and zero-point Energies -621.014325 Eh
Sum of electronic and thermal Energies -620.996836 Eh
Sum of electronic and thermal Enthalpies -620.995892 Eh
Sum of electronic and thermal Free Energies -621.058681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0397 4.3606 2.4656 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5241 -77.2805 -96.0770 10.1693 7.4019 2.1978

JOB |

Energies

Energy Value Units
SCF Done: -621.478032777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 4.1172 2.9740 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0958 -78.8497 -98.0953 8.6635 9.1707 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -621.478032777 Eh
Zero-point correction 0.327242 Eh
Thermal correction to Energy 0.344818 Eh
Thermal correction to Enthalpy 0.345763 Eh
Thermal correction to Gibbs Free Energy 0.282077 Eh
Sum of electronic and zero-point Energies -621.150791 Eh
Sum of electronic and thermal Energies -621.133214 Eh
Sum of electronic and thermal Enthalpies -621.132270 Eh
Sum of electronic and thermal Free Energies -621.195956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 4.1172 2.9740 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0958 -78.8497 -98.0953 8.6635 9.1707 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -621.478032777 Eh

Energy Value Units
HF -621.4780328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 4.1172 2.9740 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0958 -78.8497 -98.0953 8.6635 9.1707 2.8185

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