GENERAL INFO

Title: /59 59_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475234
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O
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: -523.453824200 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7305 3.7243 -3.9986 6.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1858 -68.1416 -78.6002 -2.7157 -1.9534 7.2262

JOB |

Energies

Energy Value Units
SCF Done: -523.453824200 Eh
Zero-point correction 0.238969 Eh
Thermal correction to Energy 0.252769 Eh
Thermal correction to Enthalpy 0.253713 Eh
Thermal correction to Gibbs Free Energy 0.197914 Eh
Sum of electronic and zero-point Energies -523.214855 Eh
Sum of electronic and thermal Energies -523.201055 Eh
Sum of electronic and thermal Enthalpies -523.200111 Eh
Sum of electronic and thermal Free Energies -523.255911 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7305 3.7243 -3.9986 6.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1858 -68.1416 -78.6002 -2.7157 -1.9533 7.2262

JOB |

Energies

Energy Value Units
SCF Done: -524.023615956 Eh

Energy Value Units
HF -524.023616 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7855 3.5257 -3.8557 5.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1218 -68.9015 -79.1776 -2.4022 -2.1199 7.0897

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