GENERAL INFO

Title: /102 102_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476224
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN2
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: -484.021682773 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6913 0.0000 0.0001 2.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7328 -58.6359 -76.1021 -0.0003 0.0012 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -484.021682773 Eh
Zero-point correction 0.198140 Eh
Thermal correction to Energy 0.209429 Eh
Thermal correction to Enthalpy 0.210374 Eh
Thermal correction to Gibbs Free Energy 0.159665 Eh
Sum of electronic and zero-point Energies -483.823543 Eh
Sum of electronic and thermal Energies -483.812253 Eh
Sum of electronic and thermal Enthalpies -483.811309 Eh
Sum of electronic and thermal Free Energies -483.862018 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6913 0.0000 0.0001 2.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7328 -58.6359 -76.1021 -0.0003 0.0012 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -484.534387145 Eh

Energy Value Units
HF -484.5343871 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6526 0.0000 0.0001 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0741 -59.1584 -76.4798 -0.0003 0.0011 -0.0032

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