GENERAL INFO

Title: /31 31_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474577
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H9BN
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: -427.524192477 Eh

Spin

S^2

S**2 before annihilation = 0.7953

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 -0.8956 -0.0016 0.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4169 -61.7880 -69.1830 -2.7574 -0.0039 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -427.524192477 Eh
Zero-point correction 0.159439 Eh
Thermal correction to Energy 0.167764 Eh
Thermal correction to Enthalpy 0.168709 Eh
Thermal correction to Gibbs Free Energy 0.125162 Eh
Sum of electronic and zero-point Energies -427.364754 Eh
Sum of electronic and thermal Energies -427.356428 Eh
Sum of electronic and thermal Enthalpies -427.355484 Eh
Sum of electronic and thermal Free Energies -427.399031 Eh

Spin

S^2

S**2 before annihilation = 0.7953

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 -0.8956 -0.0016 0.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4169 -61.7880 -69.1830 -2.7574 -0.0039 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -427.975099802 Eh

Energy Value Units
HF -427.9750998 Eh

Spin

S^2

S**2 before annihilation = 0.7938

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 -0.8422 -0.0014 0.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6092 -61.6294 -69.5953 -2.5678 -0.0036 -0.0053

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