GENERAL INFO

Title: /64 64_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475364
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO3
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: -694.669021396 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1566 -3.5942 -1.0898 5.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8128 -83.5420 -87.9016 1.6075 0.7515 -1.9433

JOB |

Energies

Energy Value Units
SCF Done: -694.669021396 Eh
Zero-point correction 0.248390 Eh
Thermal correction to Energy 0.263127 Eh
Thermal correction to Enthalpy 0.264071 Eh
Thermal correction to Gibbs Free Energy 0.205305 Eh
Sum of electronic and zero-point Energies -694.420631 Eh
Sum of electronic and thermal Energies -694.405895 Eh
Sum of electronic and thermal Enthalpies -694.404950 Eh
Sum of electronic and thermal Free Energies -694.463716 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1566 -3.5942 -1.0898 5.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8128 -83.5420 -87.9016 1.6075 0.7515 -1.9433

JOB |

Energies

Energy Value Units
SCF Done: -695.432684072 Eh

Energy Value Units
HF -695.4326841 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2078 -3.5166 -0.9440 5.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0719 -84.1295 -88.2928 2.2505 0.7750 -1.8780

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