GENERAL INFO

Title: /136 136_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476952
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BN2O
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: -524.650729220 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 2.5713 0.9528 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7730 -79.7920 -72.7624 10.5378 0.9406 -2.2005

JOB |

Energies

Energy Value Units
SCF Done: -524.650729220 Eh
Zero-point correction 0.260637 Eh
Thermal correction to Energy 0.276275 Eh
Thermal correction to Enthalpy 0.277219 Eh
Thermal correction to Gibbs Free Energy 0.216563 Eh
Sum of electronic and zero-point Energies -524.390092 Eh
Sum of electronic and thermal Energies -524.374455 Eh
Sum of electronic and thermal Enthalpies -524.373510 Eh
Sum of electronic and thermal Free Energies -524.434167 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 2.5713 0.9528 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7730 -79.7920 -72.7624 10.5378 0.9406 -2.2005

JOB |

Energies

Energy Value Units
SCF Done: -525.226099188 Eh

Energy Value Units
HF -525.2260992 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 2.5460 1.0621 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2872 -80.3319 -73.7331 10.4127 0.7214 -1.9721

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