GENERAL INFO

Title: /6 6_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475260
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H5BF6N3O
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: -1246.20501619 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8637 0.0000 -0.0001 13.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0088 -121.2681 -114.4956 0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1246.20501619 Eh
Zero-point correction 0.159845 Eh
Thermal correction to Energy 0.176815 Eh
Thermal correction to Enthalpy 0.177759 Eh
Thermal correction to Gibbs Free Energy 0.111885 Eh
Sum of electronic and zero-point Energies -1246.045171 Eh
Sum of electronic and thermal Energies -1246.028201 Eh
Sum of electronic and thermal Enthalpies -1246.027257 Eh
Sum of electronic and thermal Free Energies -1246.093131 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8637 0.0000 -0.0001 13.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0088 -121.2681 -114.4956 0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1247.63273147 Eh

Energy Value Units
HF -1247.6327315 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0118 0.0000 -0.0001 14.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7109 -121.9416 -115.0940 0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1246.74428715 Eh

Energy Value Units
HF -1246.7442872 Eh

Spin

S^2

S**2 before annihilation = 0.7739

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3780 0.0000 -0.0001 13.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1832 -121.8892 -115.2341 0.0000 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1247.58686681 Eh

Energy Value Units
HF -1247.5868668 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0390 0.0000 -0.0001 14.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1179 -123.0240 -116.2015 0.0000 -0.0002 -0.0001

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