GENERAL INFO

Title: 000182487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 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: -445.816761797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 3.6131 -0.2954 3.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1464 -78.4182 -83.9871 1.3613 -1.7261 1.4453

JOB |

Energies

Energy Value Units
SCF Done: -445.816787108 Eh
Zero-point correction 0.091811 Eh
Thermal correction to Energy 0.102167 Eh
Thermal correction to Enthalpy 0.103111 Eh
Thermal correction to Gibbs Free Energy 0.052607 Eh
Sum of electronic and zero-point Energies -445.724976 Eh
Sum of electronic and thermal Energies -445.714620 Eh
Sum of electronic and thermal Enthalpies -445.713676 Eh
Sum of electronic and thermal Free Energies -445.764180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9083 3.5000 -0.2616 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1088 -74.2214 -84.1316 3.5498 -0.9237 1.7448

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