GENERAL INFO

Title: /27 27_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474469
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1050.66293286 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1122 1.8846 3.5295 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2882 -107.4578 -136.7200 -12.5963 5.4462 5.8258

JOB |

Energies

Energy Value Units
SCF Done: -1050.66293286 Eh
Zero-point correction 0.316311 Eh
Thermal correction to Energy 0.336291 Eh
Thermal correction to Enthalpy 0.337236 Eh
Thermal correction to Gibbs Free Energy 0.265726 Eh
Sum of electronic and zero-point Energies -1050.346622 Eh
Sum of electronic and thermal Energies -1050.326642 Eh
Sum of electronic and thermal Enthalpies -1050.325697 Eh
Sum of electronic and thermal Free Energies -1050.397207 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1122 1.8846 3.5295 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2883 -107.4578 -136.7200 -12.5963 5.4462 5.8259

JOB |

Energies

Energy Value Units
SCF Done: -1051.79586490 Eh

Energy Value Units
HF -1051.7958649 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3272 1.7347 3.4623 5.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2421 -107.8842 -137.6233 -12.5089 5.8112 5.7402

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