GENERAL INFO

Title: 000256186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Br2OP
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: -677.957984308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6470 0.3085 3.4713 3.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8364 -85.6398 -87.2688 1.3507 -10.3120 3.2575

JOB |

Energies

Energy Value Units
SCF Done: -677.958030952 Eh
Zero-point correction 0.159709 Eh
Thermal correction to Energy 0.172667 Eh
Thermal correction to Enthalpy 0.173612 Eh
Thermal correction to Gibbs Free Energy 0.118187 Eh
Sum of electronic and zero-point Energies -677.798322 Eh
Sum of electronic and thermal Energies -677.785363 Eh
Sum of electronic and thermal Enthalpies -677.784419 Eh
Sum of electronic and thermal Free Energies -677.839844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7473 0.2795 3.4537 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7420 -86.9676 -86.7877 3.6501 13.5542 -3.7983

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