GENERAL INFO

Title: /54 54_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475119
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BBrN2O2
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: -3170.74277277 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 2.4220 -0.4960 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0597 -93.4049 -98.0963 8.7698 0.1955 1.9670

JOB |

Energies

Energy Value Units
SCF Done: -3170.74277277 Eh
Zero-point correction 0.212391 Eh
Thermal correction to Energy 0.227386 Eh
Thermal correction to Enthalpy 0.228330 Eh
Thermal correction to Gibbs Free Energy 0.167408 Eh
Sum of electronic and zero-point Energies -3170.530382 Eh
Sum of electronic and thermal Energies -3170.515387 Eh
Sum of electronic and thermal Enthalpies -3170.514443 Eh
Sum of electronic and thermal Free Energies -3170.575365 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 2.4220 -0.4960 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0597 -93.4049 -98.0963 8.7698 0.1955 1.9670

JOB |

Energies

Energy Value Units
SCF Done: -3171.71282401 Eh

Energy Value Units
HF -3171.712824 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2114 2.1284 -0.4892 2.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0093 -93.9005 -98.6668 8.1539 0.2109 1.9778

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