GENERAL INFO

Title: 000297382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrO2
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: -434.207786706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0952 3.9699 -0.0002 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6263 -58.9597 -71.2495 2.3733 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -434.207803886 Eh
Zero-point correction 0.123329 Eh
Thermal correction to Energy 0.133187 Eh
Thermal correction to Enthalpy 0.134131 Eh
Thermal correction to Gibbs Free Energy 0.087248 Eh
Sum of electronic and zero-point Energies -434.084475 Eh
Sum of electronic and thermal Energies -434.074617 Eh
Sum of electronic and thermal Enthalpies -434.073673 Eh
Sum of electronic and thermal Free Energies -434.120556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 2.9508 -0.0002 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1583 -56.3971 -71.2500 -2.4000 -0.0002 -0.0009

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