GENERAL INFO

Title: 000277524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrCl2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1127.74259686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 2.9614 0.0269 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3345 -71.2202 -69.9911 -1.2306 2.0116 0.2390

JOB |

Energies

Energy Value Units
SCF Done: -1127.74258288 Eh
Zero-point correction 0.105760 Eh
Thermal correction to Energy 0.115827 Eh
Thermal correction to Enthalpy 0.116771 Eh
Thermal correction to Gibbs Free Energy 0.068948 Eh
Sum of electronic and zero-point Energies -1127.636823 Eh
Sum of electronic and thermal Energies -1127.626756 Eh
Sum of electronic and thermal Enthalpies -1127.625812 Eh
Sum of electronic and thermal Free Energies -1127.673635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3868 2.9249 0.2804 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3488 -69.4554 -69.2695 -3.2208 0.5267 0.3269

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