GENERAL INFO

Title: /46 46_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474925
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H10BN2
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: -482.807421472 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5675 -1.7302 0.6913 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1900 -64.0413 -75.4822 1.6485 -1.3956 -1.1467

JOB |

Energies

Energy Value Units
SCF Done: -482.807421472 Eh
Zero-point correction 0.178388 Eh
Thermal correction to Energy 0.188271 Eh
Thermal correction to Enthalpy 0.189215 Eh
Thermal correction to Gibbs Free Energy 0.141614 Eh
Sum of electronic and zero-point Energies -482.629034 Eh
Sum of electronic and thermal Energies -482.619151 Eh
Sum of electronic and thermal Enthalpies -482.618207 Eh
Sum of electronic and thermal Free Energies -482.665808 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5675 -1.7302 0.6913 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1900 -64.0413 -75.4822 1.6485 -1.3956 -1.1467

JOB |

Energies

Energy Value Units
SCF Done: -483.322582822 Eh

Energy Value Units
HF -483.3225828 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4397 -1.6866 0.6443 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7099 -64.2597 -76.1768 1.6706 -1.4443 -1.0780

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