GENERAL INFO

Title: 39__bicyclo_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477606
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H19BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -619.362459958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4281 4.2389 3.1139 13.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0736 -64.1688 -75.6713 -3.4649 9.8402 0.5524

JOB |

Energies

Energy Value Units
SCF Done: -619.362459958 Eh
Zero-point correction 0.306816 Eh
Thermal correction to Energy 0.320284 Eh
Thermal correction to Enthalpy 0.321228 Eh
Thermal correction to Gibbs Free Energy 0.265923 Eh
Sum of electronic and zero-point Energies -619.055644 Eh
Sum of electronic and thermal Energies -619.042176 Eh
Sum of electronic and thermal Enthalpies -619.041232 Eh
Sum of electronic and thermal Free Energies -619.096537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4281 4.2389 3.1139 13.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0736 -64.1688 -75.6713 -3.4649 9.8401 0.5524

JOB |

Energies

Energy Value Units
SCF Done: -619.489055872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4436 4.2234 3.1888 13.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7568 -64.9715 -76.7451 -3.5875 10.0287 0.5772

JOB |

Energies

Energy Value Units
SCF Done: -619.489055872 Eh
Zero-point correction 0.305031 Eh
Thermal correction to Energy 0.318516 Eh
Thermal correction to Enthalpy 0.319460 Eh
Thermal correction to Gibbs Free Energy 0.264203 Eh
Sum of electronic and zero-point Energies -619.184025 Eh
Sum of electronic and thermal Energies -619.170540 Eh
Sum of electronic and thermal Enthalpies -619.169596 Eh
Sum of electronic and thermal Free Energies -619.224853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4436 4.2234 3.1888 13.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7568 -64.9715 -76.7451 -3.5875 10.0287 0.5772

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