GENERAL INFO

Title: /12 12_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474142
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BN6O2
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: -1005.33942071 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7604 2.5258 -0.0815 13.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7819 -118.7983 -119.1390 -16.1126 -2.9906 0.4981

JOB |

Energies

Energy Value Units
SCF Done: -1005.33942071 Eh
Zero-point correction 0.252200 Eh
Thermal correction to Energy 0.273313 Eh
Thermal correction to Enthalpy 0.274257 Eh
Thermal correction to Gibbs Free Energy 0.198691 Eh
Sum of electronic and zero-point Energies -1005.087220 Eh
Sum of electronic and thermal Energies -1005.066108 Eh
Sum of electronic and thermal Enthalpies -1005.065164 Eh
Sum of electronic and thermal Free Energies -1005.140729 Eh

Spin

S^2

S**2 before annihilation = 0.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7604 2.5258 -0.0815 13.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7820 -118.7983 -119.1390 -16.1126 -2.9905 0.4980

JOB |

Energies

Energy Value Units
SCF Done: -1006.44579454 Eh

Energy Value Units
HF -1006.4457945 Eh

Spin

S^2

S**2 before annihilation = 0.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9829 2.4570 0.0290 13.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4303 -120.3295 -119.9018 -16.3742 -3.1955 0.1671

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