GENERAL INFO

Title: /99 99_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476151
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2
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: -407.869032277 Eh

Spin

S^2

S**2 before annihilation = 0.7933

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1666 0.0001 0.1641 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5520 -55.6373 -64.9909 -0.0001 0.3890 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -407.869032277 Eh
Zero-point correction 0.185005 Eh
Thermal correction to Energy 0.195110 Eh
Thermal correction to Enthalpy 0.196054 Eh
Thermal correction to Gibbs Free Energy 0.149100 Eh
Sum of electronic and zero-point Energies -407.684027 Eh
Sum of electronic and thermal Energies -407.673922 Eh
Sum of electronic and thermal Enthalpies -407.672978 Eh
Sum of electronic and thermal Free Energies -407.719932 Eh

Spin

S^2

S**2 before annihilation = 0.7933

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1666 0.0001 0.1641 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5520 -55.6373 -64.9909 -0.0001 0.3890 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -408.304905701 Eh

Energy Value Units
HF -408.3049057 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0271 0.0001 0.1500 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5302 -56.1029 -65.4283 -0.0001 0.3602 0.0001

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