GENERAL INFO

Title: /58 58_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475212
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO3
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: -695.881725028 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 -0.6017 0.0404 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7485 -84.8752 -83.7350 3.5655 3.7978 -1.3489

JOB |

Energies

Energy Value Units
SCF Done: -695.881725028 Eh
Zero-point correction 0.267441 Eh
Thermal correction to Energy 0.285399 Eh
Thermal correction to Enthalpy 0.286343 Eh
Thermal correction to Gibbs Free Energy 0.220327 Eh
Sum of electronic and zero-point Energies -695.614284 Eh
Sum of electronic and thermal Energies -695.596326 Eh
Sum of electronic and thermal Enthalpies -695.595382 Eh
Sum of electronic and thermal Free Energies -695.661398 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 -0.6017 0.0404 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7485 -84.8752 -83.7350 3.5655 3.7978 -1.3489

JOB |

Energies

Energy Value Units
SCF Done: -696.652123757 Eh

Energy Value Units
HF -696.6521238 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5332 -0.4599 0.0259 0.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3870 -86.0288 -85.1708 3.6352 3.9237 -1.5918

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