GENERAL INFO

Title: 000006259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -397.137167079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4085 2.8851 0.0036 5.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5437 -64.2591 -70.1433 5.1714 0.0330 0.1259

JOB |

Energies

Energy Value Units
SCF Done: -397.137133469 Eh
Zero-point correction 0.125796 Eh
Thermal correction to Energy 0.134965 Eh
Thermal correction to Enthalpy 0.135909 Eh
Thermal correction to Gibbs Free Energy 0.088964 Eh
Sum of electronic and zero-point Energies -397.011338 Eh
Sum of electronic and thermal Energies -397.002169 Eh
Sum of electronic and thermal Enthalpies -397.001224 Eh
Sum of electronic and thermal Free Energies -397.048170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2262 -3.1459 -0.0056 5.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5785 -65.3152 -70.1449 2.0068 -0.0269 -0.0717

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