GENERAL INFO

Title: /49 49_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474991
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O
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: -560.346429805 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7435 0.1373 -0.2627 1.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9511 -69.6489 -80.6288 -0.3137 1.5441 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -560.346429805 Eh
Zero-point correction 0.227927 Eh
Thermal correction to Energy 0.239185 Eh
Thermal correction to Enthalpy 0.240129 Eh
Thermal correction to Gibbs Free Energy 0.189866 Eh
Sum of electronic and zero-point Energies -560.118503 Eh
Sum of electronic and thermal Energies -560.107245 Eh
Sum of electronic and thermal Enthalpies -560.106301 Eh
Sum of electronic and thermal Free Energies -560.156564 Eh

Spin

S^2

S**2 before annihilation = 0.7928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7435 0.1373 -0.2627 1.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9511 -69.6489 -80.6288 -0.3137 1.5441 -0.1670

JOB |

Energies

Energy Value Units
SCF Done: -560.951700697 Eh

Energy Value Units
HF -560.9517007 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6989 0.1277 -0.2612 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2351 -70.0324 -81.0693 -0.3051 1.5660 -0.2222

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