GENERAL INFO

Title: 000155685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 O 1
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: -318.479480858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4614 2.7780 -0.0357 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2562 -54.7403 -57.5064 2.1637 -0.3676 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -318.479477374 Eh
Zero-point correction 0.067208 Eh
Thermal correction to Energy 0.074230 Eh
Thermal correction to Enthalpy 0.075174 Eh
Thermal correction to Gibbs Free Energy 0.034395 Eh
Sum of electronic and zero-point Energies -318.412269 Eh
Sum of electronic and thermal Energies -318.405248 Eh
Sum of electronic and thermal Enthalpies -318.404303 Eh
Sum of electronic and thermal Free Energies -318.445082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 -2.7522 -0.0018 3.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0728 -54.7225 -57.5285 -4.9201 -0.0133 0.0072

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