GENERAL INFO

Title: 000108121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -319.754696830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8658 0.8794 2.4425 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7242 -48.4625 -59.1353 -1.2133 -4.9700 -2.4752

JOB |

Energies

Energy Value Units
SCF Done: -319.754688887 Eh
Zero-point correction 0.091153 Eh
Thermal correction to Energy 0.097981 Eh
Thermal correction to Enthalpy 0.098925 Eh
Thermal correction to Gibbs Free Energy 0.058842 Eh
Sum of electronic and zero-point Energies -319.663536 Eh
Sum of electronic and thermal Energies -319.656708 Eh
Sum of electronic and thermal Enthalpies -319.655764 Eh
Sum of electronic and thermal Free Energies -319.695847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 0.7341 -2.3891 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5021 -48.4848 -59.8610 2.3050 -7.1051 2.5346

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