GENERAL INFO

Title: /4 4_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474783
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H7BN3O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
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: -685.975648706 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2440 -0.0000 0.0029 10.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4795 -103.4777 -84.4054 -0.0002 -0.0113 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -685.975648706 Eh
Zero-point correction 0.158065 Eh
Thermal correction to Energy 0.170446 Eh
Thermal correction to Enthalpy 0.171391 Eh
Thermal correction to Gibbs Free Energy 0.117301 Eh
Sum of electronic and zero-point Energies -685.817584 Eh
Sum of electronic and thermal Energies -685.805202 Eh
Sum of electronic and thermal Enthalpies -685.804258 Eh
Sum of electronic and thermal Free Energies -685.858348 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2440 -0.0000 0.0029 10.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4795 -103.4776 -84.4054 -0.0002 -0.0113 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -686.730239377 Eh

Energy Value Units
HF -686.7302394 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5616 -0.0000 0.0031 10.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8482 -105.0808 -84.9773 -0.0002 -0.0120 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -686.203712064 Eh

Energy Value Units
HF -686.2037121 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1281 -0.0000 0.0030 10.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3792 -104.6214 -85.0917 -0.0002 -0.0117 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -686.704676672 Eh

Energy Value Units
HF -686.7046767 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3446 -0.0000 0.0031 10.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4513 -105.5141 -85.8373 -0.0002 -0.0121 -0.0075

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