GENERAL INFO

Title: 000128035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 3 O 2
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: -575.170738358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 -0.2440 -3.4259 4.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9874 -110.5417 -116.9610 11.6777 -3.2293 2.8219

JOB |

Energies

Energy Value Units
SCF Done: -575.170807924 Eh
Zero-point correction 0.145226 Eh
Thermal correction to Energy 0.159632 Eh
Thermal correction to Enthalpy 0.160576 Eh
Thermal correction to Gibbs Free Energy 0.099156 Eh
Sum of electronic and zero-point Energies -575.025582 Eh
Sum of electronic and thermal Energies -575.011176 Eh
Sum of electronic and thermal Enthalpies -575.010232 Eh
Sum of electronic and thermal Free Energies -575.071652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8797 -2.6367 -2.7088 4.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4744 -112.8599 -114.2834 8.4599 -9.5461 -3.0996

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