GENERAL INFO

Title: 000012070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 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: -472.294645582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4796 3.1437 0.0389 3.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4695 -72.8669 -75.2898 0.8190 -0.5775 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -472.294670214 Eh
Zero-point correction 0.129631 Eh
Thermal correction to Energy 0.140247 Eh
Thermal correction to Enthalpy 0.141191 Eh
Thermal correction to Gibbs Free Energy 0.091400 Eh
Sum of electronic and zero-point Energies -472.165039 Eh
Sum of electronic and thermal Energies -472.154423 Eh
Sum of electronic and thermal Enthalpies -472.153479 Eh
Sum of electronic and thermal Free Energies -472.203270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1073 2.7631 -0.0009 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3938 -70.7102 -75.3144 -0.1573 0.0045 0.0115

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