GENERAL INFO

Title: /Common_Structures Br_Bpin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228273
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H12BBrO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2984.72798774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2101 0.0002 0.0003 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1285 -74.3664 -71.8851 0.0000 -0.0000 2.1826

JOB |

Energies

Energy Value Units
SCF Done: -2984.72798774 Eh
Zero-point correction 0.182570 Eh
Thermal correction to Energy 0.193408 Eh
Thermal correction to Enthalpy 0.194352 Eh
Thermal correction to Gibbs Free Energy 0.146158 Eh
Sum of electronic and zero-point Energies -2984.545418 Eh
Sum of electronic and thermal Energies -2984.534580 Eh
Sum of electronic and thermal Enthalpies -2984.533635 Eh
Sum of electronic and thermal Free Energies -2984.581830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2101 0.0002 0.0003 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1285 -74.3664 -71.8851 0.0000 -0.0000 2.1826

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