GENERAL INFO

Title: 000141946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72974
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: -472.293231575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3092 0.3474 0.1398 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9868 -72.1923 -75.1044 11.0649 4.6024 1.0463

JOB |

Energies

Energy Value Units
SCF Done: -472.293242540 Eh
Zero-point correction 0.128680 Eh
Thermal correction to Energy 0.139408 Eh
Thermal correction to Enthalpy 0.140352 Eh
Thermal correction to Gibbs Free Energy 0.089739 Eh
Sum of electronic and zero-point Energies -472.164563 Eh
Sum of electronic and thermal Energies -472.153834 Eh
Sum of electronic and thermal Enthalpies -472.152890 Eh
Sum of electronic and thermal Free Energies -472.203503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1442 -0.7385 0.0248 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8786 -65.1702 -75.4201 11.5023 -0.1182 0.0479

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