GENERAL INFO

Title: 24__ph_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477920
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H16BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd
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: -770.236665688 Eh

Energy Value Units
HF -770.2366657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3319 6.9219 -5.0852 10.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1609 -99.4174 -121.9556 22.6516 -25.8500 1.7491

JOB |

Energies

Energy Value Units
SCF Done: -770.236665688 Eh

Energy Value Units
HF -770.2366657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3319 6.9219 -5.0852 10.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1609 -99.4174 -121.9556 22.6516 -25.8500 1.7491

JOB |

Energies

Energy Value Units
SCF Done: -770.236687480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3402 6.9344 -5.0930 10.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2000 -99.4088 -121.9732 22.7131 -25.9031 1.7659

JOB |

Energies

Energy Value Units
SCF Done: -770.236687480 Eh
Zero-point correction 0.287038 Eh
Thermal correction to Energy 0.303437 Eh
Thermal correction to Enthalpy 0.304381 Eh
Thermal correction to Gibbs Free Energy 0.239106 Eh
Sum of electronic and zero-point Energies -769.949650 Eh
Sum of electronic and thermal Energies -769.933250 Eh
Sum of electronic and thermal Enthalpies -769.932306 Eh
Sum of electronic and thermal Free Energies -769.997582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3402 6.9344 -5.0930 10.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2000 -99.4088 -121.9732 22.7131 -25.9031 1.7659

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