GENERAL INFO

Title: /39 39_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474762
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BN
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: -313.315742985 Eh

Spin

S^2

S**2 before annihilation = 0.7934

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7440 -1.1750 -0.0013 1.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9215 -47.4731 -51.5340 3.7236 0.0016 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -313.315742985 Eh
Zero-point correction 0.139738 Eh
Thermal correction to Energy 0.146902 Eh
Thermal correction to Enthalpy 0.147846 Eh
Thermal correction to Gibbs Free Energy 0.108220 Eh
Sum of electronic and zero-point Energies -313.176005 Eh
Sum of electronic and thermal Energies -313.168841 Eh
Sum of electronic and thermal Enthalpies -313.167897 Eh
Sum of electronic and thermal Free Energies -313.207523 Eh

Spin

S^2

S**2 before annihilation = 0.7934

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7440 -1.1750 -0.0013 1.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9215 -47.4731 -51.5340 3.7236 0.0016 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -313.650252880 Eh

Energy Value Units
HF -313.6502529 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -1.1417 -0.0013 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0730 -47.4842 -51.9318 3.5691 0.0016 -0.0039

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