GENERAL INFO

Title: 39__bicyclo_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477494
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H18BN3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -618.939130436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0893 -0.8465 -0.3791 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8922 -90.3460 -86.5729 -4.2109 8.0365 1.1252

JOB |

Energies

Energy Value Units
SCF Done: -618.939130436 Eh
Zero-point correction 0.291669 Eh
Thermal correction to Energy 0.305231 Eh
Thermal correction to Enthalpy 0.306176 Eh
Thermal correction to Gibbs Free Energy 0.249894 Eh
Sum of electronic and zero-point Energies -618.647462 Eh
Sum of electronic and thermal Energies -618.633899 Eh
Sum of electronic and thermal Enthalpies -618.632955 Eh
Sum of electronic and thermal Free Energies -618.689236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0893 -0.8465 -0.3791 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8922 -90.3460 -86.5729 -4.2109 8.0365 1.1252

JOB |

Energies

Energy Value Units
SCF Done: -619.072040467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3192 -0.9170 -0.2114 5.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9235 -91.9954 -88.3381 -4.5442 9.1380 1.2786

JOB |

Energies

Energy Value Units
SCF Done: -619.072040467 Eh
Zero-point correction 0.289743 Eh
Thermal correction to Energy 0.303401 Eh
Thermal correction to Enthalpy 0.304345 Eh
Thermal correction to Gibbs Free Energy 0.247621 Eh
Sum of electronic and zero-point Energies -618.782298 Eh
Sum of electronic and thermal Energies -618.768639 Eh
Sum of electronic and thermal Enthalpies -618.767695 Eh
Sum of electronic and thermal Free Energies -618.824419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3191 -0.9170 -0.2114 5.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9235 -91.9954 -88.3381 -4.5442 9.1380 1.2786

JOB |

Energies

Energy Value Units
SCF Done: -619.072040467 Eh

Energy Value Units
HF -619.0720405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3192 -0.9170 -0.2114 5.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9235 -91.9954 -88.3381 -4.5442 9.1380 1.2786

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