GENERAL INFO

Title: /130 130_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476832
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BOP
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: -679.766643371 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7864 -5.4127 -0.3816 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3156 -72.7792 -66.8575 -4.3498 -0.2990 -0.8787

JOB |

Energies

Energy Value Units
SCF Done: -679.766643371 Eh
Zero-point correction 0.219386 Eh
Thermal correction to Energy 0.235381 Eh
Thermal correction to Enthalpy 0.236325 Eh
Thermal correction to Gibbs Free Energy 0.172976 Eh
Sum of electronic and zero-point Energies -679.547258 Eh
Sum of electronic and thermal Energies -679.531262 Eh
Sum of electronic and thermal Enthalpies -679.530318 Eh
Sum of electronic and thermal Free Energies -679.593668 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7864 -5.4127 -0.3816 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3156 -72.7792 -66.8575 -4.3498 -0.2990 -0.8787

JOB |

Energies

Energy Value Units
SCF Done: -680.270723308 Eh

Energy Value Units
HF -680.2707233 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6041 -5.3145 -0.3686 5.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4392 -73.0127 -67.5943 -4.3660 -0.2939 -0.8452

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