GENERAL INFO

Title: /B3LYP 5_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B12Br11O3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -28997.1488701 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7509 0.6795 1.5683 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.1685 -366.7616 -375.2794 0.4164 -10.5762 -1.6094

JOB |

Energies

Energy Value Units
SCF Done: -28997.1488701 Eh
Zero-point correction 0.166978 Eh
Thermal correction to Energy 0.202490 Eh
Thermal correction to Enthalpy 0.203434 Eh
Thermal correction to Gibbs Free Energy 0.093163 Eh
Sum of electronic and zero-point Energies -28996.981892 Eh
Sum of electronic and thermal Energies -28996.946380 Eh
Sum of electronic and thermal Enthalpies -28996.945436 Eh
Sum of electronic and thermal Free Energies -28997.055707 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7509 0.6795 1.5683 1.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.1685 -366.7616 -375.2794 0.4164 -10.5762 -1.6094

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