GENERAL INFO

Title: /2 2_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474313
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H5BN5
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: -643.837525086 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9133 -0.0000 -0.0000 15.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6949 -104.6278 -71.7586 -0.0000 0.0006 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -643.837525086 Eh
Zero-point correction 0.136438 Eh
Thermal correction to Energy 0.147602 Eh
Thermal correction to Enthalpy 0.148546 Eh
Thermal correction to Gibbs Free Energy 0.097224 Eh
Sum of electronic and zero-point Energies -643.701087 Eh
Sum of electronic and thermal Energies -643.689923 Eh
Sum of electronic and thermal Enthalpies -643.688979 Eh
Sum of electronic and thermal Free Energies -643.740301 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9133 -0.0000 -0.0000 15.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6949 -104.6278 -71.7586 -0.0000 0.0006 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -644.541182351 Eh

Energy Value Units
HF -644.5411824 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1883 -0.0000 -0.0000 16.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7294 -106.0725 -71.8904 -0.0000 0.0007 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -644.041580763 Eh

Energy Value Units
HF -644.0415808 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0738 -0.0000 0.0000 16.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8000 -105.8610 -72.0286 -0.0000 0.0006 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -644.537692933 Eh

Energy Value Units
HF -644.5376929 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0860 -0.0000 -0.0000 16.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0410 -106.4615 -72.5950 -0.0000 0.0007 -0.0051

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