GENERAL INFO

Title: /20 20_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474338
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3O2
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: -765.732345450 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4189 -2.0893 -0.6412 6.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1991 -101.8580 -93.1399 3.3690 -2.4184 3.6385

JOB |

Energies

Energy Value Units
SCF Done: -765.732345450 Eh
Zero-point correction 0.235819 Eh
Thermal correction to Energy 0.252266 Eh
Thermal correction to Enthalpy 0.253210 Eh
Thermal correction to Gibbs Free Energy 0.189799 Eh
Sum of electronic and zero-point Energies -765.496526 Eh
Sum of electronic and thermal Energies -765.480079 Eh
Sum of electronic and thermal Enthalpies -765.479135 Eh
Sum of electronic and thermal Free Energies -765.542546 Eh

Spin

S^2

S**2 before annihilation = 0.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4189 -2.0893 -0.6412 6.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1991 -101.8580 -93.1399 3.3690 -2.4184 3.6385

JOB |

Energies

Energy Value Units
SCF Done: -766.572138419 Eh

Energy Value Units
HF -766.5721384 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6615 -2.1233 -0.5904 7.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2469 -103.0143 -93.8074 3.9054 -2.4050 3.7395

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