GENERAL INFO

Title: /12 12_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474153
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H6BN6
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: -699.167630802 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3580 0.0000 0.0009 15.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8063 -96.0155 -91.4116 -0.0002 0.0010 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -699.167630802 Eh
Zero-point correction 0.154602 Eh
Thermal correction to Energy 0.167687 Eh
Thermal correction to Enthalpy 0.168631 Eh
Thermal correction to Gibbs Free Energy 0.112376 Eh
Sum of electronic and zero-point Energies -699.013028 Eh
Sum of electronic and thermal Energies -698.999944 Eh
Sum of electronic and thermal Enthalpies -698.998999 Eh
Sum of electronic and thermal Free Energies -699.055255 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3580 -0.0000 0.0009 15.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8063 -96.0155 -91.4116 -0.0002 0.0010 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -699.930793268 Eh

Energy Value Units
HF -699.9307933 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5741 -0.0000 0.0009 15.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3882 -97.3772 -92.0114 -0.0002 0.0010 -0.0011

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