GENERAL INFO

Title: /126 126_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476752
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BF2N2O
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: -721.844675027 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3996 3.1776 1.3666 4.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7807 -83.5672 -76.0762 -1.3923 -3.0403 -3.6105

JOB |

Energies

Energy Value Units
SCF Done: -721.844675027 Eh
Zero-point correction 0.225337 Eh
Thermal correction to Energy 0.242480 Eh
Thermal correction to Enthalpy 0.243424 Eh
Thermal correction to Gibbs Free Energy 0.178032 Eh
Sum of electronic and zero-point Energies -721.619338 Eh
Sum of electronic and thermal Energies -721.602195 Eh
Sum of electronic and thermal Enthalpies -721.601251 Eh
Sum of electronic and thermal Free Energies -721.666643 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3996 3.1776 1.3666 4.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7807 -83.5672 -76.0762 -1.3923 -3.0403 -3.6105

JOB |

Energies

Energy Value Units
SCF Done: -722.658884889 Eh

Energy Value Units
HF -722.6588849 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3755 3.1701 1.2028 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7914 -84.4470 -77.0900 -1.3457 -3.4003 -3.8117

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