GENERAL INFO

Title: 000274409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2O
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: -334.971336722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 1.1233 -0.9390 1.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7066 -72.8666 -66.6326 -2.5951 4.5178 2.2443

JOB |

Energies

Energy Value Units
SCF Done: -334.971514207 Eh
Zero-point correction 0.128650 Eh
Thermal correction to Energy 0.137623 Eh
Thermal correction to Enthalpy 0.138568 Eh
Thermal correction to Gibbs Free Energy 0.092283 Eh
Sum of electronic and zero-point Energies -334.842865 Eh
Sum of electronic and thermal Energies -334.833891 Eh
Sum of electronic and thermal Enthalpies -334.832947 Eh
Sum of electronic and thermal Free Energies -334.879231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7975 0.0438 0.4835 1.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2299 -74.8827 -65.2400 -6.0812 1.0424 1.2627

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