GENERAL INFO

Title: 000143611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 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: -321.811532273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8673 0.0010 -0.0002 2.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5295 -59.6310 -59.6243 0.0021 -0.0030 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -321.811516581 Eh
Zero-point correction 0.121181 Eh
Thermal correction to Energy 0.127429 Eh
Thermal correction to Enthalpy 0.128373 Eh
Thermal correction to Gibbs Free Energy 0.089367 Eh
Sum of electronic and zero-point Energies -321.690335 Eh
Sum of electronic and thermal Energies -321.684088 Eh
Sum of electronic and thermal Enthalpies -321.683143 Eh
Sum of electronic and thermal Free Energies -321.722150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 0.0006 0.0005 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3224 -59.6301 -59.6256 -0.0013 -0.0033 0.0032

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