GENERAL INFO

Title: 000011563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7116
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: -319.831022384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -0.4142 -0.0001 0.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5728 -44.0244 -59.8652 2.9823 0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -319.831037526 Eh
Zero-point correction 0.092106 Eh
Thermal correction to Energy 0.099195 Eh
Thermal correction to Enthalpy 0.100139 Eh
Thermal correction to Gibbs Free Energy 0.059543 Eh
Sum of electronic and zero-point Energies -319.738932 Eh
Sum of electronic and thermal Energies -319.731843 Eh
Sum of electronic and thermal Enthalpies -319.730899 Eh
Sum of electronic and thermal Free Energies -319.771494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7986 -0.5730 0.0001 0.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4958 -43.6796 -59.8653 -0.2037 0.0005 0.0008

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