GENERAL INFO

Title: /8 8_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475719
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H7BN5
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: -721.212123650 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7402 -0.0000 -0.0000 14.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1913 -104.3706 -97.1679 0.0000 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -721.212123650 Eh
Zero-point correction 0.171201 Eh
Thermal correction to Energy 0.184849 Eh
Thermal correction to Enthalpy 0.185793 Eh
Thermal correction to Gibbs Free Energy 0.128555 Eh
Sum of electronic and zero-point Energies -721.040922 Eh
Sum of electronic and thermal Energies -721.027275 Eh
Sum of electronic and thermal Enthalpies -721.026331 Eh
Sum of electronic and thermal Free Energies -721.083568 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7402 -0.0000 -0.0000 14.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1913 -104.3706 -97.1679 0.0000 0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -721.994122204 Eh

Energy Value Units
HF -721.9941222 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0987 -0.0000 -0.0000 15.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6212 -105.3235 -97.7097 0.0000 0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -721.434651519 Eh

Energy Value Units
HF -721.4346515 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5731 -0.0000 -0.0000 14.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2676 -105.0452 -97.8027 0.0000 0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -721.984602988 Eh

Energy Value Units
HF -721.984603 Eh

Spin

S^2

S**2 before annihilation = 0.7693

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0915 -0.0000 -0.0000 15.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8163 -105.5472 -98.6250 0.0000 0.0001 0.0013

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