GENERAL INFO

Title: 000235567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -789.756204939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 1.4838 -0.0140 1.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1346 -141.5441 -130.7723 0.1758 8.9557 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -789.756095946 Eh
Zero-point correction 0.180044 Eh
Thermal correction to Energy 0.197179 Eh
Thermal correction to Enthalpy 0.198123 Eh
Thermal correction to Gibbs Free Energy 0.129680 Eh
Sum of electronic and zero-point Energies -789.576052 Eh
Sum of electronic and thermal Energies -789.558917 Eh
Sum of electronic and thermal Enthalpies -789.557973 Eh
Sum of electronic and thermal Free Energies -789.626415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.4837 0.0020 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3050 -144.3816 -127.6023 -0.0026 -13.9867 0.0019

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