GENERAL INFO

Title: 000265090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrO
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: -359.090623515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5262 0.5193 0.0000 1.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4344 -55.6142 -65.9853 -1.1888 -0.0014 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -359.090610052 Eh
Zero-point correction 0.119578 Eh
Thermal correction to Energy 0.128226 Eh
Thermal correction to Enthalpy 0.129170 Eh
Thermal correction to Gibbs Free Energy 0.085339 Eh
Sum of electronic and zero-point Energies -358.971032 Eh
Sum of electronic and thermal Energies -358.962384 Eh
Sum of electronic and thermal Enthalpies -358.961440 Eh
Sum of electronic and thermal Free Energies -359.005271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3619 1.5712 0.0001 1.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3073 -60.1760 -65.9853 -2.9421 0.0000 -0.0003

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